3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = [C] theory{dft} xc{blyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{3} are: 66562
Use id=% instead of esmiles to print other entries.
mformula = C1
iupac = methane triplet radical
PubChem = 297
PubChem LCSS = 297
cas = 14493-06-2
kegg = C01438
synonyms = (11c)methane; (13c)methane; 02329_FLUKA; 0CB689EE-132E-4559-A597-C79A40192203; 14493-06-2; 150036-83-2; 295477_ALDRICH; 3B4-2254; 463035_ALDRICH; 490210_ALDRICH; 74-82-8; 8006-14-2; AC1L18XA; AC1Q2825; AG-E-08601; AKOS005166816; AR-1A0383; AR-1A0497; Biodiesels; Biogas; BRN 1718732; C01438; C5M; CH4; CHEBI:16183; CHEMBL17564; CTK2H7747; Fire Damp; HSDB 167; KST-1A1445; KST-1A1563; Marsh gas; metano; methan; methane; Methane in gaseus state; Methane-12C; Methyl hydride; MolPort-018-618-244; Natural gas; OP0UW79H66; R 50; R 50 (refrigerant); tetrahydridocarbon; UN1971; UN1972; UNII-OP0UW79H66; Methylidyne radical; Carbene; atomic carbon; Medicinal charcoal; Carbon, mesoporous; Carbon sheet, 3N; MFCD00133992; Graphene quantum dots; 1034343-98-0; Activated charcoal, for GC; Activated carbon, SAJ first grade; MFCD00144065; MFCD00146977; MFCD00211867; MFCD09753896; MFCD31654066; Single-walled carbon nanotubes (SWNTs); CVD Graphene on Si 1cmx1cm(3-5 layers); High Purity Single-walled Carbon Nanotubes; Multi-walled carbon nanotubes (MWNTs), 95+%; Graphitized Multi-Walled Carbon Nanotubes 8-15nm; EINECS 200-812-7; Conductive Carbon Black Nanoparticles Water Dispersion; Graphitized Hydroxy Multi-Walled Carbon Nanotubes 8-15nm; Hydroxy Double-Walled Crabon Nanotubes (DWNTs-OH) 2-4nm; Graphite rod, 13cm (5.125in) dia x 30.5cm (12in) long; Graphite rod, 6.15mm (0.242in) dia x 152mm (6in) long; Graphite rod, 6.15mm (0.242in) dia x 305mm (12in) long; thin graphene; carbon fiber; acetylene carbon; Carbon dots; Carbon Granules; Carbon Nanorods; Thiol Graphene; a methyl group; Acheson graphite; Carbon Fabric; Carbon Pieces; Carbon Slugs; Graphene Kit; Carbon Foam; Carbon Nanofiber; Carbon Nanohorns; GO quantum dots; Graphene hydrogel; Carbon Electrodes; Mesoporous Carbon; monohydride carbon; PANAX NOTOGINSENG SAPONINS; Carbon NanoFibers; Charcoal,activated; Charcoal-activated; N-doped Graphene; N-doped Grpahene; Artificial graphite; Carbon nano fibers; Carbon quantum dot; Carbon black, CP; high purity SWNTs; Multiwall Nanotubes; Carbon rods, 5N; N-doped MWCNTs; Fullerene C-70; Carbon Nanoparticles; Carbon Nanotube Ink; Carbon Quantum Dots; Fluorinated Graphene; MWCNTs water paste; Graphene oxide flake; Hydroxylated MWCNTs; Aqua Graphene slurry; Fullerene - C70; Flash-ignited MWNTs; Electrode pole pieces; Graphene oxide powder; Graphite oxide powder; Activated carbon NSF; Methanetetrayl radical; Carbon Conductive Ink; Amino modified MWCNT; Novel activated carbon; rGO-NH-Carboimidazole; Carbon Graphite Plates; Conductive carbon black; Graphene, single layer; MWNTs water suspension; Activated Carbon Powder; Carbon Black Nanopowder; GO quantum dots powder; Nitrogen doped CMK-3; Graphene oxide, reduced; Graphene slurry in NMP; MWNTs DMSO suspension; PEG@GO; PEI@GO; Carbon nitride catalysts; Carboxyl Graphene powder; MWCNTs water suspension; Graphene slurry in water; Activated carbon/charcoal; GRAPHITE SYNTHETIC; GO quantum dots(Powder); MWCNTs(long) 4-6nm; Carbon Dots Bright Green; Carbon Quantum Dots Blue; Tunable Nanoporous Carbon; Activated charcoal, powder; Carbon Fiber Cloth Fabric; Carbon Nanorods Properties; Carboxyl Carbon Dots Blue; FluorinatedCarbon Nanotubes; MWNTs(short) 4-6 nm; NanoIntegris Dielectic ink; Activated carbon, Graphite; GrapheitizedMWNT 8-15nm; MWCNTs(long) 5-15nm; Activated Carbon Nanopowder; Carbon Black Nanodispersion; Disodered Mesoporous Carbon; GO quantum dots (solvent); Carbon, 200 mesh,Powder; EC 200-812-7; Grapheitized MWNTs >50nm; Graphene quantum dots green; Methane, >=99.0%; Activated charcoal, puriss.; Customized MWNTs dispersion; Fullerene soot, as produced; Reduced Graphene Oxide@ Ag; Carbon Conductive Ink Paste; Carbon nanotubes DMF slurry; Carbon nanotubes NMP slurry; Double-wall carbon nanotubes; GO quantum dots(20mg/ml); Graphene Nanoplate 1-5 nm; Graphene slurry H:3-10nm; Methane, analytical standard; MWNTs(short) 5-15 nm; MWNTs(short) 8-15 nm; Single layer graphene powder; 4QQN74LH4O; CH2H2; CMK-3; CMK-8; Double-walledcarbon nanotubes; GCB graphitized carbon black; Graphene Dispersion in water; Graphene nanoplates 1-5 nm; MWCNTs(long) 20-30nm; MWCNTs(long) 8-15 nm; UNII-6GRV67N0U2; Carbon Nanofibers Graphitized; Granulated Graphene Nanoplate; Graphene Oxide Carboimidazole; Industrial Graphene Nanoplate; Nano Carbon Black Dispersion; Single Wall Carbon Nanohorns; Soot Carbon Black Nanopowder; Carbon, 99.5%,30nm; Graphene electric oily slurry; 4-01-00-00003 (Beilstein Handbook Reference); Graphene Nanoplate 3-10 nm; MWNTs(short) 20-30 nm; MWNTs(short) 30-50 nm; Nanointegris ultrapure SWCNTs; UN 1971 (Salt/Mix); UN 1972 (Salt/Mix); Activated carbon, pellets 3mm; Carboxyl Graphene quantum dots; Customized Graphene Dispersion; Graphene quantum dots(Powder); Graphitized MWNTs 10-20nm; Low Purity Carboxylic SWCNTs; Multiwall Nanotubes 5-15 nm; N-doped Graphene quantum dots; GO quantum dots(C: 1mg/ml); Grapheitized MWNTs 20-30nm; Grapheitized MWNTs 30-50nm; Low purity Hydroxylate SWCNTs; Megnetic Graphene Oxide powder; MWNTs ethyl acetate suspension; Reduced Graphene Oxide@ SnO2; Thin Layer Graphene Nanoplates; Carbon nanotubes aqueous slurry; Carboxylate Graphene Dispersion; Fullerene soot, (as produced); Laser Scribed Graphene (LSG); Multiwall Nanotubes-OH Hydroxy; MWNTs Butyl acetate suspension; QuadraPure C, 0.3-0.8mm; 6GRV67N0U2; Carboxyl MWCNTs(long) <8 nm; Carboxyl MWCNTs(long) 4-6nm; GO quantum dots yellow(Powder); Industrial grade MWNTs 50 nm; MWNTs (long) 10-20 nm; Graphene electric aqueous slurry; Graphene Film(Filtering method); Graphene powder Physical methods; Reduced Graphene Oxide@ Co3O4; Reduced Graphene Oxide@ Fe3O4; Singlewall Nanotubes-OH Hydroxy; Carbon Conductive Adhesive Tapes; Carbon Nanotube sponges XFCN01; Carbon Nanotube sponges XFCN07; Carbon Nanotube sponges XFCN08; Carbon, activated, -4+8 mesh; Carbon, activated, 2mm & down; Carboxyl MWCNTs(short) 4-6nm; CHEMBL2106049; Diamond Synthesized, 95% Nano; Diethyl Cyanomethyl Phosphonate; DTXSID8025545; DTXSID9027651; Graphene Sponges(Foams,Aerogel); Graphite electrode, rotrode disc; Industrial Graphene Oxide Powder; Carbon conductive cement adhesive; Conductive Flexible TPU Filament; GO quantum dots yellow(1mg/ml); Graphite powder, -20+84 mesh; High Purified Carboxylic SWCNTS; HydroxylatedMWCNTs(long) <8 nm; Ultrapure SWCNTs NMP dispersion; Amino Graphene quantum dot powder; Carbon black, Super P Conductive; DTXSID50179391; Graphene Sponges (Foams,Aerogel); High Purified Hydroxylate SWCNTS; Lowpurity hydroxy SWCNTs (long); NanoIntegris metallic SWCNTs70%; NanoIntegris metallic SWCNTs90%; NanoIntegris metallic SWCNTs95%; Pigment Black 7, CI 77266; Vitamin C Reduced Graphene Oxide; Graphene, nanoplatelets 2-10 nm; Lowpurity carboxyl SWCNTs (long); Megnetic Graphene Oxide dispersion; [CH2]; Activated Charcoal, powder, p.a.; Carbon nanotubes isopropanol slurry; Hydroxylated MWCNTs(long) 4-6nm; Industrial grade MWNTs 10-20nm; Industrial grade MWNTs 20-30nm; Industrial grade MWNTs 50-60nm; Industrial grade MWNTs 8-15 nm; Industrial grade MWNTs 9-16 nm; Industrial Thin Graphene Nanoplate; MWNTs isopropyl alcohol suspension; Carbon powder, activated, Ash 4%; Carbon slug, activated, 6-8 mesh; Carbon, activated, -20+40 mesh; Carboxyl MWCNTs(short) 5-15 nm; Carboxyl MWCNTs(short) 8-15 nm; Graphene Powder with small diameter; Graphene quantum dots(C: 1mg/ml); Hydroxylated MWCNTs(short) <8 nm; Hydroxylated MWCNTs(short) 4-6nm; Industrial grade MWCNTs 8-15 nm; Isotopic 13C Graphene on Cu Foil; Large diameter graphene oxide sheet; NanoIntegris metallic SWCNTs 98%; NanoIntegris metallic SWCNTs 99%; Super Activated Charcoal Nanopowder; Activated charcoal DARCO(R) KB-G; AMY33424; Carbon powder, 99.999%, 5N; Graphene Oxide dispersion <500 nm; Graphene Oxide dispersion >500 nm; Heat Dissipation Graphene Oxide Mud; HelicalMulti-walled carbon nanotubes; High purity SWNTs 0.7-2.5 nm; Highpurity carboxyl SWCNTs (short); Industrial grade MWNTs 13-17 nm; Industrial Grade MWNTs 20-40 nm; Largeinner diameter thin-wall MWNTs; Monolayer Graphene on SiC substrate; Ultrapure SWCNTs aqueous dispersion; EINECS 240-383-3; Graphene quantum dots(MC: 1mg/ml); Graphite flake, natural, -10 mesh; Graphite ink for tantalum capacitors; High purity carboxyl SWCNTs (long); Hydroxylated MWNTs (long) >50 nm; Super Activated Carbon Nanoparticles; Activated charcoal, DARCO(R) KB-G; Aligned Multi-walled carbon nanotubes; Carboxyl Graphene dispersion <500nm; Carboxyl Graphene quantum dots powder; Diamond Powder (gray), 97+% Nano; Diamond Powder (gray), 98+% Nano; Grapheitized Carboxyl MWNTs >50 nm; Grapheitized Carboxyl MWNTs 8-15nm; GrapheitizedCarboxyl MWNTs 10-20nm; GrapheitizedCarboxyl MWNTs 20-30nm; GrapheitizedCarboxyl MWNTs 30-50nm; Graphite flake, median 7-10 micron; Graphite powder, <20 um, synthetic; Helical Multi-walled carbon nanotubes; Hydroxylated MWNTs (short) >50 nm; HydroxylatedMWCNTs(short) 8-15 nm; MFCD06202029; MFCD06411993; MFCD07370731; NA1361; NanoIntegris SWCNTs with high purity; Tea polyphenol reduced graphene oxide; Carbon nanotubes butyl butyrate slurry; Carboxylated MWNTs(long) 10-20 nm; Carboxylated MWNTs(long) 20-30 nm; CVD Graphene Film on Nickel 5cmx5cm; Graphene oxide dispersion 1-5 layers; Graphene quantum dots red fluorescence; Graphite flake, natural, -325 mesh; Hydroxylate MWNTs(short) 30-50 nm; Hydroxylated MWCNTs(long) 20-30nm; Hydroxylated MWCNTs(long) 8-15 nm; Raw Plasma Nanotubes Powder RN-020; Activated charcoal, DARCO(R) KB-WJ; Carbon yarn, 3N6, 0.076mm dia.; Carboxylated MWNTs(short) 10-20 nm; Carboxylated MWNTs(short) 20-30 nm; Carboxylated MWNTs(short) 30-50 nm; CVD Graphene on Si 1cmx1cm(Bilayer); Grapheitized Hydroxylate MWNT 8-15nm; GrapheitizedHydroxylate MWNTs >50 nm; Graphene Oxide Film(Filtering method); Graphite foil, 1mm (0.04in) thick; Hydroxylated MWNTs(short) 20-30 nm; Industrial Carboxylic SWCNTs 1-2 nm; Single Layer Graphene dispersion water; Single walled Carbon Nanotubes on PET; CVDGraphene on SiO2 5cmx5cm(Bilayer); DB09278; Diamond powder, synthetic, <1 mircron; GrapheitizedHydroxylate MWNTs 10-20nm; GrapheitizedHydroxylate MWNTs 30-50nm; Graphene electric oily slurry H:3-5nm; Graphene Oxide dispersion water or NMP; Graphite rod, 5.0mm (0.20in) dia; HIPCO pure Metallic Hipco SWNTs solid; Hydroxylated MWCNTs(long) 10-20 nm; Hydroxylated MWCNTs(long) 30-50 nm; Industrial Hydroxylate SWCNTs 1-2 nm; N-doped MWCNTs (N Content2.98wt%); NanoIntegris metallic SWCNTs70% solid; NanoIntegris metallic SWCNTs90% solid; NanoIntegris metallic SWCNTs95% solid; Raw Plasma Nanotubes Solution RN-020; Carbon Black Nanoparticles / Nanopowder; Carbon felt, 1.27cm (0.5in) thick; Carbon felt, 2.54cm (1.0in) thick; Carboxylic Multi-walled Carbon Nanotubes; CarboxylicDouble walled carbon nanotubes; CVD Graphene on Si 1cmx1cm(Monolayer); Double-walled carbon nanotubes (DWNTs); Graphite plate, 2.5cm (1.0in) thick; HIPCO Semiconducting Hipco SWNTs solid; Hydroxylated MWCNTs (short)10-20 nm; Imported Reduced Graphene Oxide@ Fe3O4; N-doped MWCNTS (N Content3.00wt%); Nanoinnova Graphene Oxide-Carboimidazole; NanoIntegris semiconductive SWCNTs 90%; NanoIntegris semiconductive SWCNTs 95%; NanoIntegris semiconductive SWCNTs 98%; NanoIntegris semiconductive SWCNTs 99%; Ultrapure Single-walled carbon nanotubes; Aminated Graphene TEPA covalently linked; Carbon black, acetylene, 50% compressed; Carbon felt, 6.35mm (0.25in) thick; Carboxyl MWCNTs water paste (~10wt%); CVD Graphene on Glass 1cmx1cm(Bilayer); CVD Graphene on SiO2 1cmx1cm(Bilayer); CVD Graphene on SiO2 2cmx2cm(Bilayer); CVD Graphene on SiO2 7cmx7cm(Bilayer); CVDGraphene on SiO2 5cmx5cm(Monolayer); Diamond Powder (black), 52-65% Nano; Diamond powder, natural, 40-60 micron; Grapheitized Hydroxylate MWNTs 20-30nm; Graphite foil, 0.5mm (0.02in) thick; Graphite rod, 10.0mm (0.40in) dia; High Purified Large Surface Area SWCNTS; HydroxylateDouble walled carbon nanotubes; Industrial Few Layer Graphene Nanoplates; Multiwall Nanotubes-OH Hydroxy 5-15 nm; NanoIntegris metallic SWCNTs 98% solid; NanoIntegris metallic SWCNTs 99% solid; Reduced Graphene Oxide-NH-Carboimidazole; Short carboxylated MWNTs(short) >50 nm; SingleWalled Carbon nanotubes NMP slurry; Activated charcoal, puriss. p.a., powder; Carboxyl MWCNTs water paste (~2.7wt%); CVD Graphene on Quartz 1cmx1cm(Bilayer); Graphene Quantum Dots (GQDs) Master Kit; Graphite plate, 1.27cm (0.5in) thick; HIPCO pure Metallic Hipco SWNTs Aqueous; HIPCO Semiconducting Hipco SWNTs Aqueous; Methane, electronic grade, >=99.998%; Monolayer Graphene Powder Chemical method; N-doped Graphene Sponges (Foams,Aerogel); P-doped Graphene Sponges (Foams,Aerogel); Preservative Reduce Graphene Oxide Powder; Purified Plasma Nanotubes Powder RN-220; Short ultrapure SWCNTs aqueous dispersion; Ultrapure Short SWCNTs aqueous dispersion; Acetylene carbon black (100% compressed); Activated carbon/charcoal DARCO(R) KB-WJ; Carbon black, acetylene, 100% compressed; Carbon felt, 3.18mm (0.125in) thick; CarboxylDouble-wall carbon nanotubes(long); CVD Graphene on Glass 1cmx1cm(Monolayer); CVD Graphene on Plastic 1cmx1cm(Bilayer); CVD Graphene on Si 1cmx1cm(6-8 layers); CVD Graphene on SiO2 1cmx1cm(Monolayer); CVD Graphene on SiO2 2cmx2cm(Monolayer); CVD Graphene on SiO2 7cmx7cm(Monolayer); Diamond powder, synthetic, 40-60 micron; Fullerene powder, hydroxylated, C60(OH)n; Graphite foil, 0.4mm (0.015in) thick; Graphite Oxide powder prepared by S method; Graphite Powders, 99.9% (metals basis); High Purified Single-walled carbonnanotubes; HighPurified Single-walled carbon nanotubes; Hydroxy Graphene quantum dots(C: 1mg/ml); Industrial grade carboxylation MWNTs 50nm; Methane, Messer(R) CANGas, 99.999%; Multi-walled carbon nanotubes(long) >50nm; Multiwalled carbon nanotube DMF dispersion; NanoIntegris semiconductive SWCNTs 99.9%; Purified Amio Single-walled carbonnanotubes; Aminated Graphene quantum dots(C: 1mg/ml); B-doped Graphene Sponges (Foams, Aerogels); Carbon Nanotubes Thermal Radiation Coatings; Carboxyl Double-wall carbon nanotubes(long); Carboxyl Graphene quantum dots(C: 1mg/ml); CVD Graphene on Quartz 1cmx1cm(Monolayer); CVD Graphene on Si 2.5cmx2.5cm(Bilayer); CVDGraphene on SiO2 5cmx5cm(3-5 layers); CVDGraphene on SiO2 5cmx5cm(6-8 layers); Graphene Oxide dispersion customized service; Graphite foil, 0.13mm (0.005in) thick; Graphite foil, 0.254mm (0.01in) thick; Graphite powder, nickel coated, -100 mesh; Imported loaded nano-gold particles graphene; Multi-walled carbon nanotube DMF dispersion; Purified Plasma Nanotubes Solution RN-220; Single Layer H-BN Film on SIO2 substrate; Activated charcoal, plant cell culture tested; Carbon nanotubes, single-walled/double-walled; Carbon, mesoporous, hydrophilic pore surface; CVD Graphene on Copper Foil1cmx1cm(Bilayer); CVD Graphene on Glass 1cmx1cm(3-5 layers); CVD Graphene on Glass 1cmx1cm(6-8 layers); CVD Graphene on Plastic 1cmx1cm(Monolayer); CVD Graphene on SiO2 1cmx1cm(3-5 layers); CVD Graphene on SiO2 1cmx1cm(6-8 layers); CVD Graphene on SiO2 2cmx2cm(3-5 layers); CVD Graphene on SiO2 2cmx2cm(6-8 layers); CVD Graphene on SiO2 7cmx7cm(3-5 layers); CVD Graphene on SiO2 7cmx7cm(6-8 layers); Fluorinated Carbon Nanotubes(F48-50 wt.%); Fluorinated Carbon Nanotubes(F48-58 wt.%); Fullerene, buckytube/nanotube, double-walled; Graphene dispersion(C:1mg/ml solvent:water); Graphene Spones (foams)(Size: 2cmx2cmx2cm); Graphene Spones (foams)(Size: 5cmx5cmx5cm); Hydroxylation Single Nanotubes 0.7-2.5 nm; Multi wall carbon nanotubes (MWNTs)>50 nm; Multi-walled carbon nanotubes NMP dispersion; Multi-walled carbon nanotubes(short) >50 nm; Single-walled carbon nanotubes (SWNTs-COOH); Aminated Graphene Amino-PEG covalently linked; Aminated Graphene Piperazine covalently linked; Carbon nanotubes, multi-walled, core material; Carbon, foil, 5x5mm, thickness 2.0mm, hOpg; Carboxylic ultrapure SWCNTs aqueous dispersion; CVD Graphene on Quartz (1mm1cmx1cm(Bilayer); CVD Graphene on Quartz 1cmx1cm(3-5 layers); CVD Graphene on Quartz 1cmx1cm(6-8 layers); CVD Graphene on Si 2.5cmx2.5cm(Monolayer); Electric Heating Reduce Graphene Oxide Powder; Graphene dispersion(C:1mg/ml solvent:ethanol); Graphite powder, synthetic, APS 7-11 micron; Graphite, colloidal, lubricant, aerosol spray; Multi-walled carbon nanotubes (MWNTs), 95%; Multi-walled carbon nanotubes(short) 10-20nm; NanoIntegris semiconductive SWCNTs 90% solid; NanoIntegris semiconductive SWCNTs 95% solid; NiCoated Multi-walled carbon nanotubes >50nm; Carbon, foil, 5x10mm, thickness 2.0mm, hOpg; Carboxyl Graphene quantum dots(Purity: ~80%); CVD Graphene on Copper Foil 2cmx2cm(Bilayer); CVD Graphene on Copper Foil 5cmx5cm(Bilayer); CVD Graphene on Copper Foil1cmx1cm(Monolayer); CVD Graphene on Plastic 1cmx1cm(3-5 layers); CVD Graphene on Plastic 1cmx1cm(6-8 layers); CVD Graphene on Quartz (1mm1cmx1cm(Monolayer); Dispersant for Carbon nanotubes Resin solutions; Dispersion Carboxyl Graphene dispersion >500nm; Double-Walled Crabon Nanotubes (DWNTs) 2-4nm; EC 231-153-3; EC 231-953-2; EC 231-955-3; EC 240-383-3; Glassy carbon rod, 3mm (0.1in) dia, type 1; Glassy carbon rod, 3mm (0.1in) dia, type 2; Glassy carbon rod, 5mm (0.2in) dia, type 1; Glassy carbon rod, 5mm (0.2in) dia, type 2; Graphene dispersion(C:0.5mg/ml solvent:water); Graphene Quantum Dot Powder(White fluorescence); Graphene Spones (foams)(Size: D 1cm,H 1cm); High concentration MWCNTs water paste(~14wt%); High purity Carboxyl SWCNTs aqueous dispersion; High purity Single-walled carbonnanotubes(long); Imidazole-modified Graphene quantum dots powder; Industrial grade carboxylation MWNTs 20-40 nm; Industrial grade hydroxylation MWCNTs 10-30nm; Industrial grade hydroxylation MWCNTs 20-40nm; IsoNanotubes-S 99.9%Pure Semiconducting SWNT; Low purity single-walled carbon nanotubes(long); Multi-walled carbon nanotubes (MWNTs), 90+%; Multi-walled carbon nanotubes(short) 30-50 nm; Q37129; Short-hydroxylate multi-walled carbon nanotubes; Single Layer Graphene on PET 1cmx1cm(Bilayer); Single Layer Graphene on PET 2cmx2cm(Bilayer); Single Layer Graphene on PET 5cmx5cm(Bilayer); Sulfur-doped graphene sponges (S-GS,,Aerogel); Super Supplements Activated Charcoal Nanopowder; Activated charcoal, untreated, granular, <=5 mm; Carbon, foil, 10x10mm, thickness 2.0mm, hOpg; Carbon, foil, 15x15mm, thickness 2.0mm, hOpg; Chlorine-based Graphene quantum dots(C: 1mg/ml); CVD Graphene on Copper Foil 10cmx10cm(Bilayer); CVD Graphene on Copper Foil 10cmx5cm(Bilayer); CVD Graphene on Copper Foil 15cmx10cm(Bilayer); CVD Graphene on Copper Foil 2cmx2cm(Monolayer); CVD Graphene on Copper Foil 30cmx20cm(Bilayer); CVD Graphene on Copper Foil 5cmx5cm(Monolayer); CVD Graphene on Si 2.5cmx2.5cm(3-5 layers); CVD Graphene on Si 2.5cmx2.5cm(6-8 layers); Glassy carbon rod, 1mm (0.04in) dia, type 1; Glassy carbon rod, 1mm (0.04in) dia, type 2; Glassy carbon rod, 2mm (0.08in) dia, type 1; Glassy carbon rod, 2mm (0.08in) dia, type 2; Glassy carbon rod, 4mm (0.16in) dia, type 1; Glassy carbon rod, 4mm (0.16in) dia, type 2; Glassy carbon rod, 6mm (0.24in) dia, type 1; Glassy carbon rod, 6mm (0.24in) dia, type 2; Glassy carbon rod, 7mm (0.28in) dia, type 1; Glassy carbon rod, 7mm (0.28in) dia, type 2; Graphene dispersion(C:0.5mg/ml solvent:ethanol); High Purity Single-walled carbonnanotubes(short); Imidazole-modified Graphene quantum dots solution; Imported loaded nano-Palladium particles graphene; Low purity single-walled carbon nanotubes(short); Multi-walled carbon nanotubes (MWNTs), 95+%; Nano Au (0) particles on reduced Graphene Oxide; Nano Pd (0) particles on reduced Graphene Oxide; NanoIntegris semiconductive SWCNTs 99.9% solid; Ni Coated Multi-walled carbon nanotubes 8-15nm; Ni Coated Multi-walled carbon nanotubes20-30nm; Ni Coated Multi-walled carbon nanotubes30-50nm; Single Layer Graphene on PET 10cmx5cm(Bilayer); Single Layer Graphene on PET 1cmx1cm(Monolayer); Single Layer Graphene on PET 2cmx2cm(Monolayer); Single Layer Graphene on PET 5cmx5cm(Monolayer); Super Purified Plasma Nanotubes Powder SPT-220; 3D Freestanding Graphene Foam 1cmx1cm(on Nickel); Activated Charcoal Norit(R), Norit RBAA-3, rod; Aminated Graphene Octadecylamine covalently linked; Carboxyl Multi-walled carbonnanotubes(long) >50nm; Conductive Graphene Filament,3D Printing Materials; CVD Graphene Film on Nickel 1-7 layers ,1cmx1cm; CVD Graphene on Copper Foil 10cmx10cm(Monolayer); CVD Graphene on Copper Foil 10cmx5cm(Monolayer); CVD Graphene on Copper Foil 15cmx10cm(Monolayer); CVD Graphene on Copper Foil 2cmx2cm(3-5 layers); CVD Graphene on Copper Foil 2cmx2cm(6-8 layers); CVD Graphene on Copper Foil 30cmx20cm(Monolayer); CVD Graphene on Copper Foil 5cmx5cm(3-5 layers); CVD Graphene on Copper Foil 5cmx5cm(6-7 layers); CVD Graphene on Copper Foil1cmx1cm(3-5 layers); CVD Graphene on Copper Foil1cmx1cm(6-8 layers); CVD Graphene on Quartz (1mm1cmx1cm(3-5 layers); CVD Graphene on Quartz (1mm1cmx1cm(6-8 layers); Glassy carbon plate, 3mm (0.1in) thick, type 1; Glassy carbon plate, 3mm (0.1in) thick, type 2; Graphene Quantum Dots (GQDs) Mini Kit (Powders); Large-Inner Diameter Multi-walled carbon nanotubes; Methane-12C, 13C-depleted, 99.9 atom % 12C; Ni Coated Multi-walled carbon nanotubes 10-20nm; Purified amio single-walled carbon nanotubes 1-2nm; Q866179; Single Layer Graphene on PET 10cmx5cm(Monolayer); Super Purified Plasma Nanotubes Solution SPT-220; Activated charcoal, meets USP testing specifications; Activated charcoal, untreated, granular, 8-20 mesh; Carbon Nanotube Dispersant / CNTs Water Dispersant; Carbon nanotubes, multi-walled, ground core material; CVD Graphene on Copper Foil 10cmx5cm(3-5 layers); CVD Graphene on Copper Foil 10cmx5cm(6-8 layers); Glassy carbon plate, 1mm (0.04in) thick, type 1; Glassy carbon plate, 1mm (0.04in) thick, type 2; Glassy carbon plate, 2mm (0.08in) thick, type 1; Glassy carbon plate, 2mm (0.08in) thick, type 2; Glassy carbon plate, 4mm (0.16in) thick, type 1; Glassy carbon plate, 4mm (0.16in) thick, type 2; Graphitized Multi-Walled Carbon Nanotubes >50 nm; Graphitized Multi-Walled Carbon Nanotubes 10-20nm; Graphitized Multi-Walled Carbon Nanotubes 20-30nm; Graphitized Multi-Walled Carbon Nanotubes 30-50nm; Highly Oriented Pyrolytic Graphite (HOPG-Grade A); Highly Oriented Pyrolytic Graphite (HOPG-Grade B); Highly Oriented Pyrolytic Graphite (HOPG-Grade C); IsoSol-S100 Pure SemiconductingSWNT+Dielectric ink; Q-200950; Q3333711; Q6823951; Single Layer Graphene on PET 1cmx1cm(3-5 layers); Single Layer Graphene on PET 1cmx1cm(6-8 layers); Single Layer Graphene on PET 2cmx2cm(3-5 layers); Single Layer Graphene on PET 2cmx2cm(6-8 layers); Single Layer Graphene on PET 5cmx5cm(3-5 layers); Single Layer Graphene on PET 5cmx5cm(6-8 layers); 3D Freestanding Graphene Foam 1cmx1cm(substrate-free); Activated charcoal, acid-washed with hydrochloric acid; Activated charcoal, DARCO(R), 12-20 mesh, granular; Activated charcoal, untreated powder, 100-400 mesh; Activated charcoal, untreated, granular, 20-60 mesh; Bilayer Graphene on SiO2/Si(Size of SiO2: 1cmx1cm); Bilayer Graphene on SiO2/Si(Size of SiO2: 2cmx2cm); Carbon Nanotube Dispersant / CNTs Alcohol Dispersant; Carbon, rod, 100mm, diameter 25mm, graphite, 100%; Carbon, rod, 150mm, diameter 25mm, graphite, 100%; Carbon, rod, 50mm, diameter 1.5mm, graphite, 100%; Carbon, rod, 50mm, diameter 25mm, graphite, 100%; Carboxyl Multi-walled carbonnanotubes(long) 30-50 nm; CVD Graphene on Copper Foil 10cmx10cm(3-5 layers); CVD Graphene on Copper Foil 10cmx10cm(6-8 layers); CVD Graphene on Copper Foil 15cmx10cm(3-5 layers); CVD Graphene on Copper Foil 15cmx10cm(6-8 layers); CVD Graphene on Copper Foil 30cmx20cm(3-5 layers); CVD Graphene on Copper Foil 30cmx20cm(6-8 layers); Glassy carbon splinter powder, 20-50 micron, type 1; Glassy carbon splinter powder, 20-50 micron, type 2; Graphene film, monolayer, on copper foil (1cm x 1cm); Graphene Oxide Film Filtering method(size: 4cmX4cm ); Graphene Oxide Film Filtering method(size: 8cmX8cm ); Graphite rod, 5cm (2.0in) dia x 61cm (24in) long; Industrial Grade Multi-walled carbon nanotubes >50 nm; Monolayer Graphene on SiO2/Si(Size of SiO2:1cmx1cm); Purified Multi-walled carbon nanotubes (MWNTs) <8nm; Q11172462; Single Layer Graphene on PET 10cmx5cm(3-5 layers); Single Layer Graphene on PET 10cmx5cm(6-8 layers); Trivial Transfer Graphenetrade mark 1cmx1cm(Bilayer); Trivial Transfer Graphenetrade mark 1cmx1cm(Monolayer); Trivial Transfer Graphenetrade mark 5cmx5cm(Bilayer); Trivial Transfer Graphenetrade mark 5cmx5cm(Monolayer); Activated charcoal, NORIT(R) ROW 0.8 SUPRA, pellets; Bilayer Graphene on SiO2/Si(Size of SiO2:5cmx1.5cm); Carbon yarn, woven from 0.076mm (0.003in) dia fibers; Carbon, rod, 100mm, diameter 2.0mm, graphite, 100%; Carbon, rod, 100mm, diameter 3.0mm, graphite, 100%; Carbon, rod, 100mm, diameter 5.0mm, graphite, 100%; Carbon, rod, 150mm, diameter 2.0mm, graphite, 100%; Carbon, rod, 150mm, diameter 3.0mm, graphite, 100%; Carbon, rod, 150mm, diameter 5.0mm, graphite, 100%; Carbon, rod, 25mm, diameter 50mm, graphite, 99.95%; Carbon, rod, 2mm, diameter 0.5mm, graphite, 99.95%; Carbon, rod, 300mm, diameter 2.0mm, graphite, 100%; Carbon, rod, 300mm, diameter 3.0mm, graphite, 100%; Carbon, rod, 300mm, diameter 5.0mm, graphite, 100%; Carbon, rod, 50mm, diameter 25mm, graphite, 99.95%; Carbon, rod, 50mm, diameter 50mm, graphite, 99.95%; Glassy carbon spherical powder, 0.4-12 micron, type 1; Glassy carbon spherical powder, 0.4-12 micron, type 2; Glassy carbon spherical powder, 10-20 micron, type 1; Glassy carbon spherical powder, 10-20 micron, type 2; Glassy carbon spherical powder, 20-50 micron, type 1; Glassy carbon spherical powder, 20-50 micron, type 2; Glassy carbon spherical powder, 40-80 micron, type 1; Glassy carbon spherical powder, 40-80 micron, type 2; Glassy carbon spherical powder, 80-200 micron, type 1; Glassy carbon splinter powder, 0.4-12 micron, type 1; Glassy carbon splinter powder, 0.4-12 micron, type 2; Glassy carbon splinter powder, 200-400 micron, type 2; Glassy carbon splinter powder, 80-200 micron, type 1; Glassy carbon splinter powder, 80-200 micron, type 2; Graphene nanoplatelets (6-8 nm thick x 5 microns wide); Graphene Oxide Film Filtering method(size: 15cmX15cm ); Graphene Quantum Dots (GQDs) in water, Blue Luminescent; Graphite powder, natural, briquetting grade, -100 mesh; Graphite powder, natural, briquetting grade, -200 mesh; Graphite powder, synthetic, conducting grade, -200 mesh; Graphite powder, synthetic, conducting grade, -325 mesh; Graphite rod, 3.8cm (1.5in) dia x 61cm (24in) long; Graphitized Carboxyl MultiWalled Carbon Nanotubes >50 nm; High concentration carboxyl MWCNTs water paste(~13wt%); Industrial Grade Multi-walled carbon nanotubes 10-30 nm; Industrial Grade Multi-walled carbon nanotubes 12-15 nm; Monolayer Graphene on SiO2/Si(Size of SiO2: 2cmx2cm); Nanointegris SWCNTs with small diameter Fe Catalyst 35%; Nanointegris SWCNTs with small diameter Fe Catalyst 5%; Nanointegris SWCNTs with small diameter Fe Catalyst15%; Purified Multi-walled carbon nanotubes (MWNTs) 10-20nm; Purified Multi-walled carbon nanotubes (MWNTs) 20-30nm; Purified Multi-walled carbon nanotubes (MWNTs) 30-50nm; Purified Single-walled carbon nanotubes (SWNTs) 1-2 nm; Trivial Transfer Graphenetrade mark 1cmx1cm(3-5 layers); Trivial Transfer Graphenetrade mark 1cmx1cm(6-8 layers); Trivial Transfer Graphenetrade mark 5cmx5cm(3-5 layers); Trivial Transfer Graphenetrade mark 5cmx5cm(6-8 layers); Amino modified Multi-walled carbon nanotubes (MWNTs-NH2); Carbon Nanotube Sponges (L: 1 cm, W: 1 cm, H: 1 cm); Carbon Nanotube Sponges (L: 2 cm, W: 2 cm, H: 1 cm); Carbon nanotubes, multi-walled, as produced cathode deposit; Carbon, rod, 100mm, diameter 1.0mm, graphite, 99.95%; Carbon, rod, 100mm, diameter 10.0mm, graphite, 100%; Carbon, rod, 100mm, diameter 13.0mm, graphite, 100%; Carbon, rod, 100mm, diameter 25mm, graphite, 99.95%; Carbon, rod, 100mm, diameter 50mm, graphite, 99.95%; Carbon, rod, 100mm, diameter 6.35mm, graphite, 100%; Carbon, rod, 150mm, diameter 10.0mm, graphite, 100%; Carbon, rod, 150mm, diameter 13.0mm, graphite, 100%; Carbon, rod, 150mm, diameter 25mm, graphite, 99.95%; Carbon, rod, 150mm, diameter 50mm, graphite, 99.95%; Carbon, rod, 150mm, diameter 6.35mm, graphite, 100%; Carbon, rod, 300mm, diameter 10.0mm, graphite, 100%; Carbon, rod, 300mm, diameter 13.0mm, graphite, 100%; Carbon, rod, 300mm, diameter 25mm, graphite, 99.95%; Carbon, rod, 300mm, diameter 6.35mm, graphite, 100%; Carbon, rod, 50mm, diameter 0.5mm, graphite, 99.95%; Carbon, rod, 50mm, diameter 1.0mm, graphite, 99.95%; Fullerene, buckytube/nanotube, single walled, > 60% SWNT; Fullerene, buckytube/nanotube, single walled, 20-35% SWNT; Funct. multi-walled carbon nanotubes (MWNTs-COOH), 95+%; Glassy carbon spherical powder, 200-400 micron, type 1; Glassy carbon spherical powder, 200-400 micron, type 2; Glassy carbon spherical powder, 400-630 micron, type 1; Glassy carbon spherical powder, 400-630 micron, type 2; Glassy carbon spherical powder, 630-1000 micron, type 1; Glassy carbon spherical powder, 630-1000 micron, type 2; Glassy carbon splinter powder, 1000-2000 micron, type 1; Glassy carbon splinter powder, 1000-2000 micron, type 2; Glassy carbon splinter powder, 2000-3150 micron, type 1; Glassy carbon splinter powder, 2000-3150 micron, type 2; Glassy carbon splinter powder, 3150-4000 micron, type 1; Glassy carbon splinter powder, 3150-4000 micron, type 2; Glassy carbon splinter powder, 630-1000 micron, type 2; Graphene nanoplatelets (6-8 nm thick x 15 microns wide); Graphene nanoplatelets (6-8 nm thick x 25 microns wide); Graphene Oxide dispersion <500nm(C:1mg/ml solvent:water); Graphene Oxide dispersion <500nm(C:2mg/ml solvent:water); Graphene Oxide dispersion >500 nm(C:1mg/ml solvent:NMP); Graphene Oxide dispersion >500 nm(C:1mg/ml solvent:water); Graphene Oxide dispersion >500 nm(C:2mg/ml solvent:NMP); Graphene Oxide dispersion >500 nm(C:2mg/ml solvent:water); Graphene Quantum Dots in water (GQDs) Mini Kit (Liquids); Graphite plate, resin impregnated, 6.35mm (0.25in) thick; Graphite rod, 1.27cm (0.5in) dia x 61cm (24in) long; Graphite rod, 2.54cm (1.0in) dia x 61cm (24in) long; Graphite rod, 6.3mm (0.25in) dia. x 61cm (24in) long; Graphitized Carboxyl Multi-Walled Carbon Nanotubes 10-20nm; Graphitized Carboxyl Multi-Walled Carbon Nanotubes 20-30nm; Graphitized Carboxyl Multi-Walled Carbon Nanotubes 8-15nm; Graphitized Carboxyl MultiWalled Carbon Nanotubes 30-50nm; Graphitized Hydroxy Multi-Walled Carbon Nanotubes 10-20nm; Graphitized Hydroxy Multi-Walled Carbon Nanotubes >50 nm; Graphitized Hydroxy Multi-Walled Carbon Nanotubes 30-50nm; Graphitized Hydroxy MultiWalled Carbon Nanotubes 20-30nm; High Purified Single-walled carbon nanotubes(SWCNTS) 1-2nm; Industrial Single-walled carbon nanotubes (SWNTs) 1-2 nm; Monolayer Graphene on SiO2/Si(Size of SiO2:1.5cmx1.5cm); Ni Coated Multi-walled carbon nanotubes (Ni-MWNT) >50nm; Short Multi Wall Carbon Nanotubes (Short-MWNTs) 10-20nm; Short Purified Amio Single-walled Carbon Nanotubes 1-2nm; Short Single-walled carbon nanotubes (Short-SWNTs) 1-2 nm; Trivial Transfer Graphenetrade mark 1cmx1cm(10-15 layers); Activated charcoal DARCO(R), -100 mesh particle size, powder; Activated charcoal, 4-14 mesh, granular, Norit(R) PK 3-5; Activated charcoal, purified by resistive heating of graphite; Carbon - Vitreous, rod, 100mm, diameter 1.0mm, glassy carbon; Carbon - Vitreous, rod, 100mm, diameter 10mm, glassy carbon; Carbon - Vitreous, rod, 100mm, diameter 3.0mm, glassy carbon; Carbon - Vitreous, rod, 100mm, diameter 5.0mm, glassy carbon; Carbon - Vitreous, rod, 100mm, diameter 7.0mm, glassy carbon; Carbon - Vitreous, rod, 200mm, diameter 1.0mm, glassy carbon; Carbon - Vitreous, rod, 200mm, diameter 10mm, glassy carbon; Carbon - Vitreous, rod, 200mm, diameter 3.0mm, glassy carbon; Carbon - Vitreous, rod, 200mm, diameter 5.0mm, glassy carbon; Carbon - Vitreous, rod, 200mm, diameter 7.0mm, glassy carbon; Carbon - Vitreous, rod, 50mm, diameter 1.0mm, glassy carbon; Carbon - Vitreous, rod, 5mm, diameter 3.0mm, glassy carbon; Carbon Nanotube Sponges (L: 10 cm, W: 4 cm, H: 0.5 cm); Carbon Nanotube Sponges (L: 2 cm, W: 2 cm, H: 0.5 cm); Carbon Nanotube Sponges (L: 5 cm, W: 2 cm, H: 0.5 cm); Carbon, activated, Norit ROW 0.8mm pellets, steam activated; Carboxyl Multi wall carbon nanotubes (MWNTs-COOH) 20-30nm; Graphene Oxide dispersion <500nm(C:0.5mg/ml solvent:water); Graphene Oxide dispersion >500 nm(C:0.5mg/ml solvent:NMP); Graphene Oxide dispersion >500 nm(C:0.5mg/ml solvent:water); Graphene Oxide dispersion >500 nm(C:1mg/ml solvent:ethanol ); Graphene Oxide dispersion >500 nm(C:2mg/ml solvent:ethanol ); Graphene powder (single layer, surface area 400-1000 m2/g); Graphite powder, natural, microcrystal grade, APS 2-15 micron; Graphite rod, 3.05mm (0.12in) dia x 305mm (12in) long; Graphite rod, 6.15mm (0.242in) dia x 102mm (4in) long; HDPlas Functionalized Graphene Nanoplatelet(NH3 functionalized); Highly oriented pyrolytic graphite Grade A(Size: 10x10x1.0mm); Highly oriented pyrolytic graphite Grade A(Size:20x20x1.0 mm); Highly oriented pyrolytic graphite Grade B(Size::5x5x1.0 mm); Highly oriented pyrolytic graphite Grade B(Size:10x10x1.0 mm); Highly oriented pyrolytic graphite Grade B(Size:20x20x1.0 mm); Highly oriented pyrolytic graphite Grade C(Size:10x10x1.0 mm); Highly oriented pyrolytic graphite Grade C(Size:5x5x1.0 mm); Hydroxy Purified Multi-walled carbon nanotubes (MWNTs-OH) <8nm; Industrial Carboxyl Grade Multi-walled carbon nanotubes >50nm; Industrial Hydroxy Grade Multi-walled carbon nanotubes >50nm; Industrial Hydroxy Grade Multi-walled carbon nanotubes 10-30nm; Industrial Hydroxy Grade Multi-walled carbon nanotubes 20-40nm; Multi-walled carbon nanotubes (MWNTs), 95%, OD 40-60 nm; Multi-walled carbon nanotubes (MWNTs), 95+%, OD 50-80 nm; Ni Coated Multi-walled carbon nanotubes (Ni-MWNT) 10-20 nm; Ni Coated Multi-walled carbon nanotubes (Ni-MWNT) 20-30nm; Ni Coated Multi-walled carbon nanotubes (Ni-MWNT) 30-50 nm; Ni Coated Multi-walled carbon nanotubes (Ni-MWNT) 8-15 nm; Short Purified Multi-Walled Carbon Nanotubes(Short-MWNTs) <8nm; Specific Graphene for Heat Dissipation and Antistatic Plastics; UNII-279O8I0433 component VNWKTOKETHGBQD-UHFFFAOYSA-N; Activated charcoal powder, -100 particle size (mesh), decolorizing; Activated charcoal, acid-washed with phosphoric and sulfuric acids; Activated charcoal, DARCO(R), -100 mesh particle size, powder; Activated charcoal, DARCO(R), 20-40 mesh particle size, granular; Activated charcoal, DARCO(R), 4-12 mesh particle size, granular; Activated charcoal, powder, -100 particle size (mesh), decolorizing; Carbon - Vitreous, foil, 10x10mm, thickness 1.0mm, glassy carbon; Carbon - Vitreous, foil, 10x10mm, thickness 2.0mm, glassy carbon; Carbon - Vitreous, foil, 10x10mm, thickness 4.0mm, glassy carbon; Carbon - Vitreous, foil, 25x25mm, thickness 0.5mm, glassy carbon; Carbon - Vitreous, foil, 25x25mm, thickness 4.0mm, glassy carbon; Carbon - Vitreous, foil, 50x50mm, thickness 1.0mm, glassy carbon; Carbon - Vitreous, foil, 50x50mm, thickness 4.0mm, glassy carbon; Carbon - Vitreous, foil, 8mm disks, thickness 1.0mm, glassy carbon; Carbon - Vitreous, foil, 8x8mm, thickness 0.5mm, glassy carbon; Carbon powder, activated, Norit GSX, steam activated, acid washed; Carbon, foil, 25x25mm, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 50x50mm, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 50x50mm, thickness 0.5mm, flexible graphite, 99.8%; Carbon, foil, 50x50mm, thickness 1.0mm, flexible graphite, 99.8%; Fullerene, nanotube, multi-walled, 20 nm OD, 5-20 micron long; Graphene film deposited on TEM grids(Carbon film, 5 pieces per box); Graphene film deposited on TEM grids(Copper mesh, 5 pieces per box); Graphene Oxide dispersion >500 nm(C:0.5mg/ml solvent:ethanol ); Graphite electrode, counter-flat top, 3.05mm dia, 38.10 mm long; Graphite, Fusion Crucible, drillpoint, unpurified, volume 7.5cc; Graphite, Fusion Crucible, drillpoint, unpurified, volume 7.88cc; Graphite, Fusion Crucible, tapered, unpurified, volume 33.27cc; HDPlas Functionalized Graphene Nanoplatelet(Argon functionalized); HDPlas Functionalized Graphene Nanoplatelet(Carboxyl functionalized); HDPlas Functionalized Graphene Nanoplatelet(Nitrogen functionalized); HDPlas Functionalized Graphene Nanoplatelet(Oxygen functionalized); Highly oriented pyrolytic graphite Grade C(Size: 20x20x1.0 mm); Hydroxy Purified Multi-walled carbon nanotubes (MWNTs-OH) >50 nm; Hydroxy Purified Multi-walled carbon nanotubes (MWNTs-OH) 10-20nm; Hydroxy Purified Multi-walled carbon nanotubes (MWNTs-OH) 20-30nm; Hydroxy Purified Multi-walled carbon nanotubes (MWNTs-OH) 30-50nm; Hydroxy Purified Single-walled carbon nanotubes (SWNTs-OH) 1-2 nm; Industrial Carboxyl Grade Multi-walled carbon nanotubes 10-30nm; Industrial Carboxyl Grade Multi-walled carbon nanotubes 20-40 nm; PELCO 2 Layers Graphene Oxide TEM Support Films on Lacey Carbon; PELCO 6-8 layers CVD Graphene deposited on TEM Grids Lacey Carbon; Short High Purified Single-walled carbon nanotubes(SWCNTS) 1-2nm; Short Hydroxy Double-Walled Crabon Nanotubes (DWNTs-COOH) 2-4nm; Short Industrial Singlewalled carbon nanotubes (Short-SWNTs) 1-2 nm; Short Purified Multi-Walled Carbon Nanotubes (Short-MWNTs) >50 nm; Short Purified Multi-Walled Carbon Nanotubes (Short-MWNTs) 20-30nm; Short Purified Multi-Walled Carbon Nanotubes (Short-MWNTs) 8-15nm; 2 layer Graphene deposited on TEM Grids(Carbon mesh, 5 pieces per box); 3-5 layer Graphene deposited on TEM Grids(Copper grid, 5 pieces per box); 3-5 layers Graphene deposited on TEM Grids(Carbon mesh, 5 pieces per box); 6-8 layer Graphene deposited on TEM Grids(Copper grid, 5 pieces per box); 6-8 layers Graphene deposited on TEM Grids(Carbon mesh, 5 pieces per box); ACS Material 2 layers CVD Graphene deposited on TEM Grids Copper grid; ACS Material 2 layers CVD Graphene deposited on TEM Grids Lacey Carbon; ACS Material 3-5 layer CVD Graphene deposited on TEM Grids Copper grid; ACS Material 3-5 layers CVD Graphene deposited on TEM Grids Lacey Carbon; ACS Material 6-8 layer CVD Graphene deposited on TEM Grids Copper grid; ACS Material single layer CVD Graphene deposited on TEM Grids Copper grid; ACS Material Single layer CVD Graphene deposited on TEM Grids Lacey Carbon; ACS Material Single Layer Graphene Oxide TEM Support Films on Lacey Carbon; Activated Charcoal Norit(R), Norit SA2, from peat, steam activated, powder; Activated Charcoal Norit(R), Norit W35, from peat, steam activated, powder; Activated charcoal, for the determination of AOX, 50-150 mum particle size; Activated charcoal, glassy, spherical powder, 10-40 mum, >=99.99%; Activated charcoal, rod, 3.0 mm diameter, length 100 mm, purity 99.999%; Activated charcoal, rod, 3.0 mm diameter, length 150 mm, purity 99.999%; Activated charcoal, rod, 3.0 mm diameter, length 300 mm, purity 99.999%; Bilayer Graphene on SiO2/Si(Size of SiO2:Size of SiO2: 1.5cmx1.5cm); Carbon - Vitreous, foil, 100x100mm, thickness 1.0mm, glassy carbon; Carbon - Vitreous, foil, 100x100mm, thickness 2.0mm, glassy carbon; Carbon - Vitreous, foil, 100x100mm, thickness 6.0mm, glassy carbon; Carbon - Vitreous, foil, 10mm disks, thickness 0.2mm, glassy carbon; Carbon - Vitreous, foil, 200x200mm, thickness 1.0mm, glassy carbon; Carbon - Vitreous, foil, 25mm disks, thickness 0.2mm, glassy carbon; Carbon sputtering target, 50.8mm (2.0in) dia x 3.18mm (0.125in) thick; Carbon sputtering target, 76.2mm (3.0in) dia x 3.18mm (0.125in) thick; Carbon, foil, 100x100mm, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 100x100mm, thickness 0.35mm, flexible graphite, 99.8%; Carbon, foil, 100x100mm, thickness 0.5mm, flexible graphite, 99.8%; Carbon, foil, 100x100mm, thickness 1.0mm, flexible graphite, 99.8%; Carbon, foil, 10mm disks, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 150x150mm, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 150x150mm, thickness 0.35mm, flexible graphite, 99.8%; Carbon, foil, 150x150mm, thickness 0.5mm, flexible graphite, 99.8%; Carbon, foil, 150x150mm, thickness 1.0mm, flexible graphite, 99.8%; Carbon, foil, 15mm disks, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 250x250mm, thickness 0.35mm, flexible graphite, 99.8%; Carbon, foil, 250x250mm, thickness 0.5mm, flexible graphite, 99.8%; Carbon, foil, 250x250mm, thickness 1.0mm, flexible graphite, 99.8%; Carbon, foil, 25mm disks, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 25x25mm, thickness 0.1mm, pyrolytic graphite, 99.99%; Carbon, foil, 25x25mm, thickness 0.5mm, pyrolytic graphite, 99.99%; Carbon, foil, 300x300mm, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 4mm disks, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 500x500mm, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 500x500mm, thickness 0.35mm, flexible graphite, 99.8%; Carbon, foil, 500x500mm, thickness 0.5mm, flexible graphite, 99.8%; Carbon, foil, 500x500mm, thickness 1.0mm, flexible graphite, 99.8%; Carbon, foil, 50mm disks, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 50x50mm, thickness 0.1mm, pyrolytic graphite, 99.99%; Carbon, foil, 50x50mm, thickness 0.2mm, pyrolytic graphite, 99.99%; Carbon, foil, 50x50mm, thickness 0.35mm, flexible graphite, 99.8%; Carbon, foil, 6mm disks, thickness 0.2mm, flexible graphite, 99.8%; Carbon, foil, 8mm disks, thickness 0.2mm, flexible graphite, 99.8%; Carboxyl Purified Multi-walled carbon nanotubes (MWNTs-COOH) >50 nm; Carboxyl Purified Multi-walled carbon nanotubes (MWNTs-COOH) 10-20nm; Carboxyl Purified Single-walled carbon nanotubes (SWNTs-COOH) 1-2 nm; Graphene oxide dispersion Diameter 50-200nm(C:0.5mg/ml solvent:water); Graphene oxide dispersion Diameter 50-200nm(C:1mg/ml solvent:water); Graphene oxide dispersion Diameter 50-200nm(C:2mg/ml solvent:water); Graphite electrode, counter-pointed tip, 3.06mm dia, 38.10 mm long; Graphite electrode, counter-spherical tip, 6.15mm dia, 38.10 mm long; Graphite plate, pyrolytic, 1.27x9.98x9.98mm (0.05x0.393x.393in); Graphite powder, microcrystalline, -300 mesh, 75-82% C, 18-25% Ash; Graphite rod, pyrolytic coated, 2mm (0.08in) dia x 152mm (6in) long; HDPlas Functionalized Graphene Nanoplatelet(Fluorocarbon functionalized); High Purified Hydroxylate Single-walled carbon nanotubes (SWCNTS-OH) 1-2nm; High Purified Large Surface Area Single-walled Carbon nanotubes 1-2nm; Highly oriented pyrolytic graphite Grade A(Size: 20x20x(1.6~2.0)mm); Highly oriented pyrolytic graphite Grade B(Size :20x20x(1.6-2.0) mm); Highly oriented pyrolytic graphite Grade B(Size:30x30x(1.6-2.0)mm); Highly oriented pyrolytic graphite Grade C(Size: 20x20x(1.6-2.0)mm); Highly oriented pyrolytic graphite Grade C(Size: 30x30x(1.6-2.0)mm); Industrial Carboxyl Single-Walled Crabon Nanotubes (SWNTS-COOH) 1-2 nm; Industrial Hydroxy Single-walled Carbon Nanotubes (SWNTs-OH) 1-2 nm; Metals scavenging agent, Phosphotungstic acid modified activated carbon; Methane, compressed or natural gas, compressed (with high methane content); Multi-walled carbon nanotubes (MWNTs), 95%, Outside diameter 10-20 nm; Multi-walled carbon nanotubes (MWNTs), 95%, Outside diameter 20-30 nm; Oil dispersible core-shell upconverting nanoparticles (near-infrared light); Oil dispersible core-shell upconverting nanoparticles (Purple blue light); Oil dispersible core-shell upconverting nanoparticles (Yellow green light); Short Carboxyl single-walled CrabonNanotubes (Short-SWNTS-COOH) 1-2 nm; Short Hydroxy Purified Multi-Walled Carbon Nanotubes (Short-MWNTs-OH) <8nm; Short Hydroxy single-walled Crabon Nanotubes (Short-SWNTs-OH) 1-2 nm; Single layer Graphene deposited on TEM Grids(Carbon mesh, 5 pieces per box); Single layer Graphene deposited on TEM Grids(Copper grid, 5 pieces per box); 2 layers Graphene deposited on TEM Grids Cu grid(Copper grid, 5 pieces per box); Activated Charcoal Norit(R), Norit CA1, from wood, chemically activated, powder; Activated Charcoal Norit(R), Norit PK 1-3, from peat, steam activated, granular; Activated Charcoal Norit(R), Norit RB3, for gas purification, steam activated, rod; Activated Charcoal Norit(R), Norit RB4C, steam activated, rod, for the purification of gas; Activated charcoal, foil, thickness 1.0 mm, 25 mm diameter, purity 99.99%; Activated charcoal, foil, thickness 10.0 mm, size 100 x 100 mm, purity 99.5%; Activated charcoal, foil, thickness 10.0 mm, size 150 x 150 mm, purity 99.5%; Activated charcoal, foil, thickness 10.0 mm, size 48 x 150 mm, purity 99.5%; Activated charcoal, foil, thickness 10.0 mm, size 50 x 50 mm, purity 99.5%; Activated charcoal, iodinated, for adsorption of mercury, >=4% iodine (I) basis; Activated charcoal, lump, 1.5 mm max. lump size, weight 100 g, purity 99.5%; Activated charcoal, lump, 1.5 mm max. lump size, weight 100 g, purity 99.8%; Activated charcoal, lump, 1.5 mm max. lump size, weight 1000 g, purity 99.5%; Activated charcoal, lump, 1.5 mm max. lump size, weight 200 g, purity 99.5%; Activated charcoal, lump, 1.5 mm max. lump size, weight 200 g, purity 99.8%; Activated charcoal, lump, 1.5 mm max. lump size, weight 50 g, purity 99.5%; Activated charcoal, lump, 1.5 mm max. lump size, weight 50 g, purity 99.8%; Activated charcoal, lump, 1.5 mm max. lump size, weight 500 g, purity 99.5%; Activated charcoal, suitable for cell culture, suitable for plant cell culture; Activated charcoal, tube, outside diameter 3.18 mm, length 100 mm, wall thickness 0.8 mm; Activated charcoal, tube, outside diameter 3.18 mm, length 150 mm, wall thickness 0.8 mm; Activated charcoal, tube, outside diameter 3.18 mm, length 50 mm, wall thickness 0.8 mm; Activated charcoal, tube, outside diameter 6.35 mm, length 50 mm, wall thickness 1.6 mm; Carbon - Vitreous, foam, 150x150mm, 0.05g.cmu??, porosity 96.5%, 24 pores/cm; Carbon - Vitreous, foam, 275x330mm, 0.05g.cmu??, porosity 96.5%, 24 pores/cm; Carbon nanotube array, multi-walled, on quartz (diameter= 100nm, length=30 microns); Carbon nanotube array, multi-walled, vertically aligned on copper wafer substrate; Carbon nanotube array, multi-walled, vertically aligned on silicon wafer substrate; Carbon nanotubes, multi-walled (diameter= 140nm, length= 7microns)(>90%nanotubes); Carbon Solutions Organic soluble Single-walled Carbon Nanotubes (functionalized with ODA); Carbon Solutions Purified Single-walled Carbon Nanotubes ( low functionality); Carbon Solutions Water soluble Single-walled Carbon Nanotubes (functionalized with PABS); Carbon Solutions Water soluble Single-walled Carbon Nanotubes (functionalized with PEG); Carbon, chopped fiber, 100g, nominal diameter 0.007mm, fiber length 6mm, grade 34-700; Carbon, chopped fiber, 200g, nominal diameter 0.007mm, fiber length 1mm, grade 34-700; Carbon, chopped fiber, 200g, nominal diameter 0.007mm, fiber length 6mm, grade 34-700; Carbon, foil, 100x100mm, thickness 0.125mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 100x100mm, thickness 0.25mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 100x100mm, thickness 0.25mm, rigid graphite, fine grain size, 99.997%; Carbon, foil, 100x100mm, thickness 0.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 100x100mm, thickness 0.5mm, rigid graphite, fine grain size, 99.997%; Carbon, foil, 100x100mm, thickness 1.0mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 100x100mm, thickness 10.0mm, rigid graphite, medium grain size, 99.5%; Carbon, foil, 100x100mm, thickness 2.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 100x100mm, thickness 5.0mm, rigid graphite, medium grain size, 99.5%; Carbon, foil, 12.5x12.5mm, thickness 0.125mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 12mm disks, thickness 0.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 12mm disks, thickness 1.0mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 150x150mm, thickness 0.125mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 150x150mm, thickness 0.25mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 150x150mm, thickness 0.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 150x150mm, thickness 1.0mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 150x150mm, thickness 10.0mm, rigid graphite, medium grain size, 99.5%; Carbon, foil, 150x150mm, thickness 5.0mm, rigid graphite, medium grain size, 99.5%; Carbon, foil, 200x200mm, thickness 1.0mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 25x25mm, thickness 0.125mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 25x25mm, thickness 0.15mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 25x25mm, thickness 0.25mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 25x25mm, thickness 0.25mm, rigid graphite, fine grain size, 99.997%; Carbon, foil, 25x25mm, thickness 0.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 25x25mm, thickness 0.5mm, rigid graphite, fine grain size, 99.997%; Carbon, foil, 25x25mm, thickness 1.0mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 25x25mm, thickness 2.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 48x48mm, thickness 10.0mm, rigid graphite, medium grain size, 99.5%; Carbon, foil, 50x50mm, thickness 0.125mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 50x50mm, thickness 0.25mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 50x50mm, thickness 0.25mm, rigid graphite, fine grain size, 99.997%; Carbon, foil, 50x50mm, thickness 0.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 50x50mm, thickness 0.5mm, rigid graphite, fine grain size, 99.997%; Carbon, foil, 50x50mm, thickness 1.0mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 50x50mm, thickness 2.5mm, rigid graphite, fine grain size, 99.95%; Carbon, foil, 50x50mm, thickness 5.0mm, rigid graphite, medium grain size, 99.5%; Carbon, foil, not light tested, 100x100mm, thickness 0.075mm, flexible graphite, 99.8%; Carbon, foil, not light tested, 150x150mm, thickness 0.075mm, flexible graphite, 99.8%; Carbon, foil, not light tested, 150x150mm, thickness 0.125mm, flexible graphite, 99.8%; Carbon, foil, not light tested, 300x300mm, thickness 0.075mm, flexible graphite, 99.8%; Carbon, foil, not light tested, 300x300mm, thickness 0.125mm, flexible graphite, 99.8%; Carbon, mesoporous, nanopowder, <500 nm particle size (DLS), >99.95% trace metals basis; Carbon, microleaf, 24x70mm, thinness 5.0mum, specific density 1000mug/cm2, 99.997%; Carbon, microleaf, 25x70mm, thinness 1.25mum, specific density 250mug/cm2, 99.997%; Carbon, microleaf, 25x70mm, thinness 2.5mum, specific density 500mug/cm2, 99.997%; Carbon, microleaf, 50x70mm, thinness 1.25mum, specific density 250mug/cm2, 99.997%; Carbon, microleaf, 50x70mm, thinness 2.5mum, specific density 500mug/cm2, 99.997%; Charcoal briquettes, shell, screenings, wood, etc. [NA1361] [Spontaneously combustible]; Fullerene, carbon nanotube, multi-walled, 3-20 nm OD, 1-3 nm ID, 0.1-10 micron long; Fullerene, nanotube, multi-walled, as-produced cathode deposits, core and shell; Graphene powder (1-5 layers thick x 0.5-5 microns wide, surface area 650-750 m2/g); Graphite tape, square weave, 0.56mm (0.022in) thick x 100mm (3.94in) wide; High Purified Carboxylic Single-walled carbon nanotubes (SWCNTS-COOH) 1-2nm; PELCO 2 Layers Graphene Oxide TEM Support Films on(Carbon mesh, 5 pieces per box); PELCO Single Layer Graphene Oxide TEM Support Film(Carbon mesh, 5 pieces per box); Short Carboxyl Purified Multi-Walled Carbon Nanotubes (Short-MWNTs-COOH) <8nm; Short Carboxyl Purified Multi-Walled Carbon Nanotubes (Short-MWNTs-COOH) 10-20nm; Short Carboxyl Purified Multi-Walled Carbon Nanotubes(Short-MWNTs-COOH) >50 nm; Short Carboxyl Purified Multi-Walled Carbon Nanotubes(Short-MWNTs-COOH) 20-30nm; Short Carboxyl Purified Multi-Walled Carbon Nanotubes(Short-MWNTs-COOH) 30-50nm; Short Carboxyl Purified Multi-Walled Carbon Nanotubes(Short-MWNTs-COOH) 8-15nm; Short High Purified Carboxylic Single-walled Carbon Nanotubes(SWCNTS-COOH) 1-2nm; Short High Purified Hydroxylate Single-walled Carbon Nanotubes(SWCNTS-OH) 1-2nm; Short Hydroxy Purified Multi-Walled Carbon Nanotubes (Short-MWNTs-OH) >50 nm; Short Hydroxy Purified Multi-Walled Carbon Nanotubes (Short-MWNTs-OH) 20-30nm; Short Hydroxy Purified Multi-Walled Carbon Nanotubes (Short-MWNTs-OH) 8-15nm; Total Organic Carbon (TOC), standard solution, Specpure?, 1000 microgram/ml; 74C; Activated Charcoal Norit(R), Norit GAC 1240W, from coal, for potable water processing, steam activated, granular; Activated Charcoal Norit(R), Norit RB1, from peat, for gas purification, steam activated, rod; Activated Charcoal Norit(R), Norit SX ultra, from peat, corresponds U.S. Food chemicals codex (3rd Ed.), steam activated and acid washed, highly purified, powder; Activated Charcoal Norit(R), Norit(R) SX2, powder, from peat, multi-purpose activated charcoal, steam activated and acid washed; Activated Charcoal Norit(R), type Darco(R) 12x20, from lignite, granulated material, granular; Activated charcoal, powder, max. particle size 75 micron, weight 10 g, high purity 99.997%; Activated charcoal, powder, max. particle size 75 micron, weight 100 g, high purity 99.997%; Activated charcoal, powder, max. particle size 75 micron, weight 20 g, high purity 99.997%; Activated charcoal, powder, max. particle size 75 micron, weight 50 g, high purity 99.997%; Carbon - Vitreous, foam, 150x150mm, thickness 2.5mm, bulk density 0.05g/cm3, porosity 96.5%; Carbon - Vitreous, foam, 150x150mm, thickness 3.2mm, bulk density 0.05g/cm3, porosity 96.5%; Carbon - Vitreous, foam, 275x330mm, thickness 3.2mm, bulk density 0.05g/cm3, porosity 96.5%; Carbon - Vitreous, foam, 300x300mm, thickness 20mm, bulk density 0.05g/cm3, porosity 96.5%; Carbon - Vitreous, foam, 300x300mm, thickness 30mm, bulk density 0.05g/cm3, porosity 96.5%; Carbon - Vitreous, tube, 100mm, outside diameter 10mm, inside diameter 3mm, wall thickness 3.5mm, glassy carbon; Carbon - Vitreous, tube, 50mm, outside diameter 10mm, inside diameter 3mm, wall thickness 3.5mm, glassy carbon; Carbon nanofibers, graphitized (iron-free), composed of conical platelets, D x L 100 nm x 20-200 mum; Carbon nanofibers, graphitized, platelets (conical), >98% carbon basis, D x L 100 nm x 20-200 mum; Carbon nanofibers, pyrolitically stripped, platelets (conical), >98% carbon basis, D x L 100 nm x 20-200 mum; Carbon nanotubes, multi-walled, arc-produced (diameter = 2-50nm, length = >2 microns) (55-65Wt% nanotubes); Carbon, fabric coil, 0.5m, weight.mu?? 110g, thickness 0.5mm, ends x picks/10cm 130x130, plain weave; Carbon, fabric coil, 1m, weight.mu?? 110g, thickness 0.5mm, ends x picks/10cm 130x130, plain weave; Carbon, fabric, 1000x1000mm, weight.mu?? 375g, thickness 0.4mm, ends x picks/10cm 47x47, 2/2 twill weave; Carbon, fabric, 1000x1000mm, weight.mu?? 92g, thickness 0.15mm, ends x picks/10cm 69x69, plain weave; Carbon, fabric, 150x150mm, weight.mu?? 200g, thickness 0.3mm, ends x picks/10cm 50x50, plain weave; Carbon, fabric, 150x150mm, weight.mu?? 375g, thickness 0.4mm, ends x picks/10cm 47x47, 2/2 twill weave; Carbon, fabric, 250x250mm, weight.mu?? 92g, thickness 0.15mm, ends x picks/10cm 69x69, plain weave; Carbon, fabric, 300x300mm, weight.mu?? 110g, thickness 0.5mm, ends x picks/10cm 130x130, plain weave; Carbon, fabric, 500x500mm, weight.mu?? 375g, thickness 0.4mm, ends x picks/10cm 47x47, 2/2 twill weave; Carbon, fabric, 500x500mm, weight.mu?? 92g, thickness 0.15mm, ends x picks/10cm 69x69, plain weave; Carbon, fiber, 1000m, tex number 200, filament diameter 0.007mm, number of filaments 3000, grade tenax hta, epoxy sized; Carbon, fiber, 1000m, tex number 720, filament diameter 0.011mm, number of filaments 4000, grade p25, epoxy sized; Carbon, fiber, 1000m, tex number 795, filament diameter 0.007mm, number of filaments 12000, grade XaS, epoxy sized (1.6%); Carbon, fiber, 100m, tex number 280, filament diameter 0.009mm, number of filaments 2000, grade f500, epoxy sized (1.0%); Carbon, fiber, 100m, tex number 400, filament diameter 0.007mm, number of filaments 6000, grade tenax hta, epoxy sized (1.2%); Carbon, fiber, 100m, tex number 400, number of filaments 12000, continuous multi-filament TOW.; Carbon, fiber, 10m, tex number 200, filament diameter 0.007mm, number of filaments 3000, grade tenax hta, epoxy sized; Carbon, fiber, 10m, tex number 400, filament diameter 0.007mm, number of filaments 6000, grade tenax hta, epoxy sized (1.2%); Carbon, fiber, 10m, tex number 900, filament diameter 0.008mm, number of filaments 10000, grade hm, epoxy sized (0.7%); Carbon, fiber, 200m, tex number 280, filament diameter 0.009mm, number of filaments 2000, grade f500, epoxy sized (1.0%); Carbon, fiber, 200m, tex number 795, filament diameter 0.007mm, number of filaments 12000, grade XaS, epoxy sized (1.6%); Carbon, fiber, 20m, tex number 400, number of filaments 12000, continuous multi-filament TOW.; Carbon, fiber, 20m, tex number 420, filament diameter 0.01mm, number of filaments 3000, grade f180, epoxy sized (1.0%); Carbon, fiber, 20m, tex number 900, filament diameter 0.008mm, number of filaments 10000, grade hm, epoxy sized (0.7%); Carbon, fiber, 500m, tex number 200, filament diameter 0.007mm, number of filaments 3000, grade tenax hta, epoxy sized; Carbon, fiber, 50m, tex number 280, filament diameter 0.009mm, number of filaments 2000, grade f500, epoxy sized (1.0%); Carbon, fiber, 50m, tex number 400, filament diameter 0.007mm, number of filaments 6000, grade tenax hta, epoxy sized (1.2%); Carbon, fiber, 50m, tex number 400, number of filaments 12000, continuous multi-filament TOW.; Carbon, fiber, 50m, tex number 795, filament diameter 0.007mm, number of filaments 12000, grade XaS, epoxy sized (1.6%); Carbon, mesoporous, average pore diameter 100 ??+/-10 ?? (typical), >99.95% trace metals basis; Carbon, mesoporous, nanopowder, graphitized, <500 nm particle size (DLS), >99.95% trace metals basis; Carbon, microleaf, 25x70mm, thinness 0.0025mum, specific density 0.5mug/cm2, temporary glass support, 99.997%; Carbon, microleaf, 25x70mm, thinness 0.025mum, specific density 5mug/cm2, temporary glass support, 99.997%; Carbon, microleaf, 25x70mm, thinness 0.050mum, specific density 10mug/cm2, temporary glass support, 99.997%; Carbon, microleaf, 25x70mm, thinness 0.25mum, specific density 50mug/cm2, temporary glass support, 99.997%; Carbon, microleaf, 25x70mm, thinness 0.50mum, specific density 100mug/cm2, temporary glass support, 99.997%; Carbon, microleaf, 25x70mm, thinness 0.50mum, specific density 100mug/cm2, temporary glass support, annealed, 99.997%; Carbon, tube, graphite, 100mm, outside diameter 12.7mm, inside diameter 9.5mm, wall thickness 1.6mm, 99.95%; Carbon, tube, graphite, 100mm, outside diameter 3.18mm, inside diameter 1.18mm, wall thickness 1.0mm, 99.95%; Carbon, tube, graphite, 100mm, outside diameter 6.35mm, inside diameter 3.15mm, wall thickness 1.6mm, 99.95%; Carbon, tube, graphite, 150mm, outside diameter 12.7mm, inside diameter 9.5mm, wall thickness 1.6mm, 99.95%; Carbon, tube, graphite, 150mm, outside diameter 3.18mm, inside diameter 1.18mm, wall thickness 1.0mm, 99.95%; Carbon, tube, graphite, 150mm, outside diameter 6.35mm, inside diameter 3.15mm, wall thickness 1.6mm, 99.95%; Carbon, tube, graphite, 47mm, outside diameter 6.35mm, inside diameter 3.15mm, wall thickness 1.6mm, 99.95%; Carbon, tube, graphite, 50mm, outside diameter 12.7mm, inside diameter 9.5mm, wall thickness 1.6mm, 99.95%; Carbon, tube, graphite, 50mm, outside diameter 3.18mm, inside diameter 1.18mm, wall thickness 1.0mm, 99.95%; Glassy carbon foam, nominally 500 pores per inch, Length (in),6 , Width (in), 6 , Thickness (in), 1; Graphite electrode, crater-drillpoint/undercut, 4.57mm dia, 38.10mm length, volume 0.040cc; Graphite electrode, crater-drillpoint/undercut, 6.15mm dia, 38.10mm length, volume 0.072cc; Graphite fusion crucible lid for stock number 14747, 3.2cm (1.25in) dia, 0.48cm (0.19in) thick; Graphite fusion crucible lid for stock number 40794, 2.54cm (1.0in) dia, 6.35mm (0.25in) thick; Graphite plate, highly oriented pyrolytic graphite (HOPG), 10x10x(1.6min)mm (0.394x0.394x0.079in), 0.4 +0.1 o mosaic angle; Graphite plate, highly oriented pyrolytic graphite (HOPG), 10x10x(1.6min)mm (0.394x0.394x0.079in), 0.8 +0.2 o mosaic angle; Graphite plate, highly oriented pyrolytic graphite (HOPG), 10x10x1mm (0.394x0.394x0.039in), 0.4 +0.1 o mosaic angle; Graphite plate, highly oriented pyrolytic graphite (HOPG), 10x10x1mm (0.394x0.394x0.039in), 0.8 +0.2 o mosaic angle; MeH; Methane, compressed or natural gas, compressed (with high methane content) [UN1971] [Flammable gas]; Methane, refrigerated liquid (cryogenic liquid) or natural gas, refrigerated liquid (cryogenic liquid) (with high methane content); Methane, refrigerated liquid (cryogenic liquid) or natural gas, refrigerated liquid (cryogenic liquid) (with high methane content) [UN1972] [Flammable gas]; OH functionalized Single-walled carbon nanotubes (SWNTs-OH), Purity (excluding -OH): 90% CNTs, 60% SWNTs, Content of -OH: 3.76-4.16 wt%; OH functionalized Single-walled carbon nanotubes (SWNTs-OH), Purity (excluding -OH): 95% CNTs, 90% SWNTs, Content of ?OH: 3.76-4.16 wt%
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 66562
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-398227-2021-11-20-13:37:47 (download)
lumo-alpha.cube-398227-2021-11-20-13:37:47 (download)
homo-alpha.cube-398227-2021-11-20-13:37:47 (download)
homo-beta.cube-398227-2021-11-20-13:37:47 (download)
cosmo.xyz-398227-2021-11-20-13:37:47 (download)
mo_orbital_nwchemarrows-2021-11-30-14-55-135283.out-904945-2021-11-30-15:37:12 (download)
image_resset: api/image_reset/66562
Calculation performed by Eric Bylaska - arrow13.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 23.100000 seconds (0 days 0 hours 0 minutes 23 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 66562
iupac = methane triplet radical
mformula = C1
inchi = InChI=1S/C
inchikey = OKTJSMMVPCPJKN-UHFFFAOYSA-N
esmiles = [C] theory{dft} xc{blyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{3}
calculation_type = ovc
theory = dft
xc = blyp
basis = 6-311++G(2d,2p)
charge,mult = 0 3
energy = -37.845508 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 33.383 cal/mol-K
solvation energy = 0.834 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.464 kcal/mol
Honig cavity dispersion = 3.019 kcal/mol
ASA solvent accesible surface area = 120.763 Angstrom2
ASA solvent accesible volume = 124.788 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 1
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 66562
iupac = methane triplet radical
mformula = C1
InChI = InChI=1S/C
smiles = [C]
esmiles = [C] theory{dft} xc{blyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{3}
theory = dft
xc = blyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 3
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 35.98 eV
---------- 34.52 eV
---- ----
--- -- ---
- - - - --
---- ----
--- -- --- ----------
----------
----------
---------- --- -- ---
---- ---- ----------
----------
---- ----
----------LUMO= -5.29 eV ----------LUMO= -4.51 eV
HOMO= -5.98 eV++++ ++++
HOMO= -11.89 eV++++++++++
-14.20 eV++++++++++
spin eig occ ---------------------------- alpha -14.20 1.00 alpha -5.98 1.00 alpha -5.98 1.00 alpha -5.29 0.00 alpha 0.48 0.00 alpha 1.57 0.00 alpha 1.57 0.00 alpha 1.86 0.00 alpha 9.39 0.00 alpha 13.02 0.00 alpha 13.02 0.00 alpha 13.56 0.00 alpha 16.41 0.00 alpha 16.41 0.00 alpha 16.53 0.00 alpha 16.53 0.00 alpha 16.84 0.00 alpha 34.52 0.00 beta -11.89 1.00 beta -4.51 0.00 beta -3.33 0.00 beta -3.33 0.00 beta 0.76 0.00 beta 1.95 0.00 beta 2.04 0.00 beta 2.04 0.00 beta 10.08 0.00 beta 13.96 0.00 beta 14.63 0.00 beta 14.63 0.00 beta 17.56 0.00 beta 17.79 0.00 beta 17.79 0.00 beta 18.42 0.00 beta 18.42 0.00 beta 35.98 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 3 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = -3.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 0.00 0.00 0.00 50.00 0.00 0.00 0.00 100.00 0.00 0.00 0.00 Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Temperature= 298.15 zero-point correction to energy = 0.000 kcal/mol ( 0.000000) vibrational contribution to enthalpy correction = 0.000 kcal/mol ( 0.000000) vibrational contribution to Entropy = 0.000 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -37.845508 (-23748.415 kcal/mol)
- original gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- original gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- original sol Free Energy = -37.857682 (-23756.054 kcal/mol)
- unadjusted DOS sol Free Energy = -37.857682 (-23756.054 kcal/mol)
- model DOS sol Free Energy = -37.857682 (-23756.054 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -37.845508 (-23748.415 kcal/mol)
- original gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- original gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- original sol Free Energy = -37.857682 (-23756.054 kcal/mol)
- unadjusted DOS sol Free Energy = -37.857682 (-23756.054 kcal/mol)
- model DOS sol Free Energy = -37.857682 (-23756.054 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -37.845508 (-23748.415 kcal/mol)
- original gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -37.843149 (-23746.934 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000053 ( 33.383 cal/mol-k,delta= 0.000)
- original gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -37.859010 (-23756.888 kcal/mol, delta= 0.000)
- original sol Free Energy = -37.857682 (-23756.054 kcal/mol)
- unadjusted DOS sol Free Energy = -37.857682 (-23756.054 kcal/mol)
- model DOS sol Free Energy = -37.857682 (-23756.054 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.000
2 0.000 0.000
3 0.000 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OKTJSMMVPCPJKN-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17569 211.433 209.775 209.493 -6.646 202.847 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [C] mult{1} xc{pbe}"
17568 161.612 160.108 159.876 -3.146 156.730 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + [C] mult{3} xc{pbe}"
17214 358.336 356.065 349.968 -4.019 345.949 AB --> A + B "[C][O] --> [C] + [O]"
17213 358.336 356.065 349.968 -4.019 345.949 AB --> A + B "[C][O] --> [C] + [O]"
16635 233.430 231.431 231.113 -8.655 222.459 AB + C --> AC + B "[Ru+] mult{4} xc{pbe0} + [C]=O xc{pbe0} --> [Ru+][O] mult{4} xc{pbe0} + [C] mult{1} xc{pbe0}"
16634 226.071 224.346 224.072 -10.685 213.388 AB + C --> AC + B "[Ru+] mult{4} xc{m06-2x} + [C]=O xc{m06-2x} --> [Ru+][O] mult{4} xc{m06-2x} + [C] mult{1} xc{m06-2x}"
16627 184.182 182.551 182.214 0.000 182.214 AB + C --> AC + B "[Ru+] mult{4} theory{pspw4} + [C]=O theory{pspw4} --> [Ru+][O] mult{2} theory{pspw4} + [C] mult{3} theory{pspw4}"
16626 182.786 181.227 181.008 -4.475 176.533 AB + C --> AC + B "[Ru+] mult{4} xc{pbe0} + [C]=O xc{pbe0} --> [Ru+][O] mult{2} xc{pbe0} + [C] mult{3} xc{pbe0}"
16625 187.992 186.463 186.251 -5.055 181.196 AB + C --> AC + B "[Ru+] mult{4} xc{m06-2x} + [C]=O xc{m06-2x} --> [Ru+][O] mult{2} xc{m06-2x} + [C] mult{3} xc{m06-2x}"
16624 177.472 175.916 175.686 -4.425 171.261 AB + C --> AC + B "[Ru+] mult{4} xc{b3lyp} + [C]=O xc{b3lyp} --> [Ru+][O] mult{2} xc{b3lyp} + [C] mult{3} xc{b3lyp}"
16623 161.611 160.108 159.875 -3.206 156.669 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{2} xc{pbe} + [C] mult{3} xc{pbe}"
16622 224.283 222.636 222.268 0.000 222.268 AB + C --> AC + B "[Ru+] mult{4} theory{pspw4} + [C]=O theory{pspw4} --> [Ru+][O] mult{4} theory{pspw4} + [C] mult{1} theory{pspw4}"
16621 224.194 222.319 222.011 -8.335 213.676 AB + C --> AC + B "[Ru+] mult{4} xc{b3lyp} + [C]=O xc{b3lyp} --> [Ru+][O] mult{4} xc{b3lyp} + [C] mult{1} xc{b3lyp}"
16620 211.433 209.775 209.492 -6.706 202.786 AB + C --> AC + B "[Ru+] mult{4} xc{pbe} + [C]=O xc{pbe} --> [Ru+][O] mult{4} xc{pbe} + [C] mult{1} xc{pbe}"
13855 246.857 243.660 242.807 1.652 244.459 AB + C --> AC + B "[Na+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Na+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13854 250.627 247.378 246.530 1.531 248.061 AB + C --> AC + B "[Na+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Na+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13853 246.519 243.361 242.510 1.682 244.192 AB + C --> AC + B "[Na+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Na+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13852 259.985 256.949 256.101 1.832 257.933 AB + C --> AC + B "[Na+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Na+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13783 253.312 250.115 249.227 1.775 251.002 AB + C --> AC + B "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pb+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13782 248.937 245.688 244.835 3.455 248.290 AB + C --> AC + B "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pb+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13781 253.359 250.201 249.296 1.425 250.721 AB + C --> AC + B "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pb+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13780 265.804 262.768 261.953 -4.826 257.127 AB + C --> AC + B "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pb+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13779 198.869 196.671 196.127 -10.765 185.362 AB + C --> AC + B "[Pb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13778 209.555 207.286 206.720 -13.605 193.116 AB + C --> AC + B "[Pb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13777 196.398 194.215 193.650 -10.635 183.015 AB + C --> AC + B "[Pb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13776 189.874 187.743 187.077 -9.266 177.811 AB + C --> AC + B "[Pb+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pb+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13775 253.957 250.760 249.785 -0.295 249.490 AB + C --> AC + B "[Tl+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tl+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13774 256.588 253.340 252.426 -0.025 252.401 AB + C --> AC + B "[Tl+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tl+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13773 253.857 250.699 249.730 -0.335 249.395 AB + C --> AC + B "[Tl+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tl+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13772 266.424 263.388 262.633 0.264 262.897 AB + C --> AC + B "[Tl+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tl+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13771 222.245 219.048 218.649 1.118 219.768 AB + C --> AC + B "[Au+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Au+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13770 238.378 235.129 234.620 2.276 236.896 AB + C --> AC + B "[Au+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Au+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13769 220.209 217.051 216.650 0.949 217.599 AB + C --> AC + B "[Au+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Au+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13768 215.739 213.646 213.143 0.664 213.807 AB + C --> AC + B "[Au+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Au+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13767 178.709 176.748 176.411 -1.615 174.796 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13766 198.243 196.189 195.839 -1.795 194.045 AB + C --> AC + B "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13765 176.895 174.939 174.585 -1.655 172.931 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13764 166.230 164.419 164.086 -0.986 163.100 AB + C --> AC + B "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13763 184.916 182.963 182.626 -1.455 181.172 AB + C --> AC + B "[Pt+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13762 206.960 204.923 204.580 -1.455 203.125 AB + C --> AC + B "[Pt+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pt+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13761 183.014 181.068 180.717 -1.505 179.212 AB + C --> AC + B "[Pt+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pt+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13760 172.597 170.795 170.462 -0.896 169.566 AB + C --> AC + B "[Pt+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pt+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13759 166.809 164.995 164.697 -4.245 160.452 AB + C --> AC + B "[Ir+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ir+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13758 179.485 177.732 177.458 -8.235 169.224 AB + C --> AC + B "[Ir+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ir+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13757 165.782 164.129 163.879 -4.825 159.054 AB + C --> AC + B "[Ir+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ir+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13756 151.659 149.944 149.670 -2.016 147.654 AB + C --> AC + B "[Ir+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ir+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13755 96.618 95.051 94.814 -8.805 86.009 AB + C --> AC + B "[W+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13754 97.147 95.586 95.356 -9.255 86.101 AB + C --> AC + B "[W+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [W+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13753 90.983 89.430 89.186 -8.915 80.271 AB + C --> AC + B "[W+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [W+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13752 86.324 84.851 84.612 -6.836 77.776 AB + C --> AC + B "[W+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [W+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13751 172.663 170.505 169.973 -14.395 155.578 AB + C --> AC + B "[Lu+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Lu+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13750 189.832 187.586 187.026 -15.555 171.471 AB + C --> AC + B "[Lu+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Lu+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13749 175.995 173.855 173.308 -14.515 158.793 AB + C --> AC + B "[Lu+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Lu+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13748 178.514 176.479 175.941 -12.186 163.755 AB + C --> AC + B "[Lu+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Lu+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13747 239.570 237.306 236.711 -15.045 221.666 AB + C --> AC + B "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Yb+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13746 242.352 240.122 239.571 -16.245 223.326 AB + C --> AC + B "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Yb+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13745 237.300 234.142 233.665 -14.455 219.210 AB + C --> AC + B "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Yb+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13744 181.361 179.040 178.379 -32.775 145.604 AB + C --> AC + B "[Yb+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13743 188.647 186.313 185.649 -33.155 152.494 AB + C --> AC + B "[Yb+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Yb+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13742 181.423 178.264 177.793 -35.435 142.358 AB + C --> AC + B "[Yb+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Yb+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13741 178.537 176.435 175.899 -33.286 142.613 AB + C --> AC + B "[Yb+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Yb+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13740 206.976 205.065 204.728 -32.495 172.233 AB + C --> AC + B "[Tm+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tm+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13739 221.485 219.629 219.313 -39.645 179.669 AB + C --> AC + B "[Tm+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tm+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13738 210.983 208.969 208.561 -36.815 171.747 AB + C --> AC + B "[Tm+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tm+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13737 190.511 188.619 188.231 -25.706 162.525 AB + C --> AC + B "[Tm+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tm+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13736 172.896 170.987 170.645 -35.165 135.481 AB + C --> AC + B "[Er+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Er+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13735 153.740 151.404 150.731 -30.135 120.596 AB + C --> AC + B "[Er+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Er+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13734 173.991 171.970 171.581 -36.055 135.526 AB + C --> AC + B "[Er+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Er+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13733 169.348 167.441 167.045 -28.016 139.029 AB + C --> AC + B "[Er+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Er+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13732 170.563 168.310 167.846 -32.245 135.601 AB + C --> AC + B "[Ho+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ho+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13731 187.175 184.835 184.157 -31.585 152.572 AB + C --> AC + B "[Ho+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ho+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13730 176.651 174.399 173.887 -32.205 141.682 AB + C --> AC + B "[Ho+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ho+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13729 168.686 166.752 166.345 -26.286 140.059 AB + C --> AC + B "[Ho+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ho+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13728 167.641 165.395 164.781 -19.755 145.027 AB + C --> AC + B "[Dy+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13727 224.237 221.900 221.235 -28.645 192.590 AB + C --> AC + B "[Dy+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13726 167.917 165.692 165.060 -20.405 144.655 AB + C --> AC + B "[Dy+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13725 173.827 170.791 170.367 -20.176 150.191 AB + C --> AC + B "[Dy+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13724 185.836 184.006 183.685 -30.475 153.210 AB + C --> AC + B "[Dy+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Dy+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13723 220.878 218.547 217.888 -28.045 189.843 AB + C --> AC + B "[Dy+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Dy+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13722 188.987 187.139 186.801 -30.295 156.506 AB + C --> AC + B "[Dy+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Dy+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13721 181.768 179.772 179.360 -22.556 156.804 AB + C --> AC + B "[Dy+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Dy+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13720 95.547 93.748 93.428 -31.385 62.043 AB + C --> AC + B "[Tb+] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13719 137.702 135.840 135.509 -38.505 97.005 AB + C --> AC + B "[Tb+] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13718 141.268 139.076 138.604 -31.865 106.740 AB + C --> AC + B "[Tb+] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13717 107.660 105.934 105.605 -23.266 82.339 AB + C --> AC + B "[Tb+] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{7} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13716 202.233 200.378 200.050 -29.785 170.266 AB + C --> AC + B "[Tb+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Tb+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13715 277.162 273.914 273.435 -90.255 183.180 AB + C --> AC + B "[Tb+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Tb+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13714 208.787 206.841 206.478 -30.265 176.213 AB + C --> AC + B "[Tb+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Tb+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13713 193.385 191.456 191.055 -21.926 169.129 AB + C --> AC + B "[Tb+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Tb+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13712 136.679 134.683 134.313 -29.895 104.419 AB + C --> AC + B "[Gd+] mult{10} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13711 116.176 114.310 113.973 -35.595 78.378 AB + C --> AC + B "[Gd+] mult{10} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{8} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13710 137.293 135.250 134.840 -30.445 104.395 AB + C --> AC + B "[Gd+] mult{10} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{8} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13709 135.996 134.074 133.668 -23.826 109.842 AB + C --> AC + B "[Gd+] mult{10} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{8} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13708 207.991 206.027 205.671 -27.155 178.516 AB + C --> AC + B "[Gd+] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Gd+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13707 178.667 176.404 175.807 -15.455 160.352 AB + C --> AC + B "[Gd+] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Gd+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13706 217.791 215.773 215.378 -28.585 186.793 AB + C --> AC + B "[Gd+] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Gd+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13705 170.244 168.092 167.468 -14.596 152.872 AB + C --> AC + B "[Gd+] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Gd+][O] mult{6} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13704 172.901 169.704 169.215 -30.195 139.020 AB + C --> AC + B "[Eu+] mult{9} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13703 180.997 178.646 177.945 -30.605 147.340 AB + C --> AC + B "[Eu+] mult{9} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{7} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13702 172.708 169.550 169.102 -37.675 131.427 AB + C --> AC + B "[Eu+] mult{9} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{7} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13701 166.498 164.408 163.896 -27.476 136.420 AB + C --> AC + B "[Eu+] mult{9} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{7} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13700 221.374 219.419 219.069 -27.915 191.154 AB + C --> AC + B "[Eu+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Eu+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13699 314.244 310.996 310.490 -69.435 241.055 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Eu+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13698 219.627 217.653 217.277 -29.285 187.992 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Eu+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13697 205.324 203.438 203.058 -23.736 179.322 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Eu+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13696 146.055 144.180 143.841 -27.965 115.876 AB + C --> AC + B "[Sm+] mult{8} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13695 177.395 175.035 174.332 -29.285 145.047 AB + C --> AC + B "[Sm+] mult{8} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{6} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13694 146.279 144.384 144.024 -29.435 114.589 AB + C --> AC + B "[Sm+] mult{8} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{6} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13693 141.919 140.040 139.660 -24.576 115.084 AB + C --> AC + B "[Sm+] mult{8} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{6} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13692 182.407 180.589 180.265 -27.565 152.700 AB + C --> AC + B "[Sm+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sm+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13691 242.140 239.774 239.072 -29.065 210.007 AB + C --> AC + B "[Sm+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sm+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13690 182.583 180.759 180.418 -29.035 151.383 AB + C --> AC + B "[Sm+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sm+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13689 173.437 171.614 171.255 -23.286 147.969 AB + C --> AC + B "[Sm+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sm+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13688 120.355 118.537 118.205 -27.725 90.480 AB + C --> AC + B "[Pm+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13687 145.597 143.727 143.390 -31.295 112.096 AB + C --> AC + B "[Pm+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pm+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13686 121.780 119.960 119.612 -29.225 90.387 AB + C --> AC + B "[Pm+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pm+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13685 119.961 118.178 117.826 -23.726 94.100 AB + C --> AC + B "[Pm+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pm+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13684 104.971 103.146 102.815 -26.385 76.430 AB + C --> AC + B "[Nd+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13683 134.922 133.069 132.740 -29.275 103.465 AB + C --> AC + B "[Nd+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Nd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13682 107.810 105.986 105.640 -28.025 77.615 AB + C --> AC + B "[Nd+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Nd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13681 109.164 107.422 107.079 -23.066 84.013 AB + C --> AC + B "[Nd+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Nd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13680 90.646 88.831 88.499 -25.435 63.064 AB + C --> AC + B "[Pr+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13679 106.578 104.726 104.391 -28.555 75.836 AB + C --> AC + B "[Pr+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pr+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13678 92.227 90.418 90.074 -27.035 63.039 AB + C --> AC + B "[Pr+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pr+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13677 89.994 88.274 87.935 -22.666 65.269 AB + C --> AC + B "[Pr+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pr+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13676 55.354 53.533 53.194 -26.695 26.499 AB + C --> AC + B "[Ce+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13675 78.319 76.455 76.112 -30.245 45.867 AB + C --> AC + B "[Ce+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13674 61.157 59.356 59.005 -28.605 30.400 AB + C --> AC + B "[Ce+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13673 67.949 66.262 65.921 -23.586 42.335 AB + C --> AC + B "[Ce+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13672 151.425 149.145 148.456 -18.055 130.401 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13671 168.851 166.500 165.771 -25.175 140.597 AB + C --> AC + B "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13670 153.586 151.336 150.634 -19.305 131.329 AB + C --> AC + B "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13669 153.882 151.804 151.233 -9.896 141.337 AB + C --> AC + B "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13668 59.392 57.571 57.232 -26.885 30.348 AB + C --> AC + B "[Ce+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13667 77.569 75.705 75.361 -29.675 45.687 AB + C --> AC + B "[Ce+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ce+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13666 66.655 64.855 64.504 -28.125 36.379 AB + C --> AC + B "[Ce+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ce+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13665 64.111 62.424 62.083 -22.336 39.747 AB + C --> AC + B "[Ce+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ce+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13664 87.563 85.670 85.241 -36.965 48.277 AB + C --> AC + B "[La+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13663 84.455 82.526 82.103 -36.315 45.788 AB + C --> AC + B "[La+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [La+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13662 82.253 80.362 79.919 -34.615 45.304 AB + C --> AC + B "[La+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [La+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13661 83.892 82.095 81.654 -33.136 48.518 AB + C --> AC + B "[La+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [La+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13660 161.680 159.352 158.581 -27.855 130.726 AB + C --> AC + B "[Ba+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13659 165.174 162.799 162.036 -28.035 134.001 AB + C --> AC + B "[Ba+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13658 162.195 159.900 159.117 -29.005 130.112 AB + C --> AC + B "[Ba+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13657 168.263 165.226 164.653 -25.856 138.797 AB + C --> AC + B "[Ba+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ba][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13656 254.264 251.067 249.800 -1.465 248.335 AB + C --> AC + B "[Cs+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cs+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13655 257.499 254.250 253.183 -0.675 252.508 AB + C --> AC + B "[Cs+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cs+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13654 253.776 250.618 247.896 -0.965 246.931 AB + C --> AC + B "[Cs+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cs+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13653 267.663 264.626 263.424 -1.486 261.937 AB + C --> AC + B "[Cs+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cs+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13652 251.081 247.884 247.318 -4.065 243.253 AB + C --> AC + B "[In+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [In+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13651 257.044 253.795 253.208 -4.385 248.823 AB + C --> AC + B "[In+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [In+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13650 251.288 248.129 247.534 -3.205 244.329 AB + C --> AC + B "[In+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [In+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13649 258.772 255.736 255.198 -3.866 251.332 AB + C --> AC + B "[In+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [In+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13648 244.279 241.082 240.299 3.605 243.904 AB + C --> AC + B "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13647 247.826 244.578 243.779 3.385 247.164 AB + C --> AC + B "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13646 243.904 240.745 239.954 3.775 243.729 AB + C --> AC + B "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13645 254.785 251.748 250.973 4.364 255.337 AB + C --> AC + B "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13644 230.398 228.092 227.445 -12.695 214.750 AB + C --> AC + B "[Cd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13643 236.739 233.491 232.999 -15.805 217.194 AB + C --> AC + B "[Cd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13642 228.674 226.378 225.701 -11.375 214.326 AB + C --> AC + B "[Cd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13641 232.656 230.485 229.828 -8.976 220.852 AB + C --> AC + B "[Cd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cd+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13640 239.813 236.616 236.003 2.585 238.588 AB + C --> AC + B "[Ag+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ag+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13639 244.760 241.512 240.832 2.825 243.657 AB + C --> AC + B "[Ag+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ag+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13638 238.750 235.592 235.001 2.345 237.346 AB + C --> AC + B "[Ag+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ag+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13637 244.513 241.476 240.986 1.354 242.340 AB + C --> AC + B "[Ag+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ag+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13636 208.815 206.665 206.228 -0.365 205.863 AB + C --> AC + B "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13635 227.264 224.927 224.406 0.135 224.542 AB + C --> AC + B "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13634 204.998 202.875 202.427 -0.505 201.922 AB + C --> AC + B "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13633 194.870 192.916 192.504 -0.456 192.048 AB + C --> AC + B "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13632 218.281 216.031 215.543 -0.315 215.228 AB + C --> AC + B "[Pd+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13631 245.588 242.339 241.647 2.915 244.562 AB + C --> AC + B "[Pd+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Pd+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13630 238.402 235.244 234.723 1.185 235.908 AB + C --> AC + B "[Pd+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Pd+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13629 204.335 202.387 201.980 -0.586 201.394 AB + C --> AC + B "[Pd+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Pd+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13628 144.430 142.808 142.563 -8.365 134.198 AB + C --> AC + B "[Mo+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13627 147.442 145.833 145.597 -9.135 136.462 AB + C --> AC + B "[Mo+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mo+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13626 135.236 133.627 133.374 -8.465 124.909 AB + C --> AC + B "[Mo+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mo+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13625 126.568 125.068 124.822 -6.336 118.486 AB + C --> AC + B "[Mo+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mo+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13624 248.954 245.757 244.821 1.235 246.056 AB + C --> AC + B "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sr+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13623 251.844 248.596 247.647 1.305 248.952 AB + C --> AC + B "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sr+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13622 249.277 246.119 245.164 1.065 246.229 AB + C --> AC + B "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sr+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13621 261.757 258.720 257.795 1.504 259.299 AB + C --> AC + B "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sr+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13620 176.708 174.419 173.701 -31.755 141.946 AB + C --> AC + B "[Sr+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13619 181.265 178.924 178.200 -34.105 144.096 AB + C --> AC + B "[Sr+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sr+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13618 176.889 174.630 173.898 -32.295 141.603 AB + C --> AC + B "[Sr+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sr+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13617 182.611 180.462 179.738 -28.856 150.882 AB + C --> AC + B "[Sr+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sr+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13616 254.291 251.095 249.868 -1.455 248.413 AB + C --> AC + B "[Rb+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Rb+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13615 257.642 254.394 253.325 -0.275 253.050 AB + C --> AC + B "[Rb+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Rb+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13614 253.776 250.618 247.894 -0.775 247.119 AB + C --> AC + B "[Rb+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Rb+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13613 267.694 264.658 263.472 -1.106 262.366 AB + C --> AC + B "[Rb+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Rb+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13612 162.886 161.323 161.106 -1.107 160.000 AB + C --> AC + B "[Se+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13611 179.097 177.524 177.312 -1.897 175.414 AB + C --> AC + B "[Se+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13610 157.095 155.515 155.288 -1.136 154.152 AB + C --> AC + B "[Se+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13609 154.568 153.031 152.798 -0.395 152.403 AB + C --> AC + B "[Se+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13608 155.417 153.349 152.918 3.313 156.231 AB + C --> AC + B "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13607 168.041 165.945 165.519 2.543 168.062 AB + C --> AC + B "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13606 158.529 156.460 156.007 30.175 186.182 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13605 188.897 186.915 186.451 1.126 187.576 AB + C --> AC + B "[Se+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Se+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13604 111.032 109.469 109.253 1.643 110.896 AB + C --> AC + B "[Se+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13603 128.358 126.786 126.573 0.783 127.356 AB + C --> AC + B "[Se+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Se+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13602 111.371 109.790 109.563 28.484 138.048 AB + C --> AC + B "[Se+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Se+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13601 135.332 133.795 133.562 -0.365 133.197 AB + C --> AC + B "[Se+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Se+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13600 109.494 108.007 107.800 -3.265 104.535 AB + C --> AC + B "[As+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13599 122.601 121.122 120.918 -5.045 115.873 AB + C --> AC + B "[As+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13598 105.965 104.460 104.245 -3.325 100.920 AB + C --> AC + B "[As+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13597 103.139 101.682 101.464 -2.066 99.397 AB + C --> AC + B "[As+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [As][O] mult{1} ^{+1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13596 245.077 241.880 241.465 -2.985 238.480 AB + C --> AC + B "[Ga+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ga+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13595 250.098 246.849 246.423 -3.375 243.048 AB + C --> AC + B "[Ga+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ga+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13594 246.653 243.495 243.056 -2.285 240.771 AB + C --> AC + B "[Ga+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ga+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13593 252.343 249.306 248.894 -1.926 246.968 AB + C --> AC + B "[Ga+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ga+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13592 240.954 237.756 237.066 3.400 240.466 AB + C --> AC + B "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Zn+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13591 244.471 241.222 240.510 3.514 244.024 AB + C --> AC + B "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Zn+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13590 240.582 237.424 236.721 3.663 240.384 AB + C --> AC + B "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Zn+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13589 251.177 248.141 247.458 3.930 251.388 AB + C --> AC + B "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Zn+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13588 216.588 214.417 213.942 -10.120 203.822 AB + C --> AC + B "[Zn+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13587 222.727 220.478 219.975 -12.328 207.647 AB + C --> AC + B "[Zn+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Zn+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13586 215.432 213.268 212.773 -8.859 203.914 AB + C --> AC + B "[Zn+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Zn+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13585 219.367 217.320 216.837 -6.731 210.107 AB + C --> AC + B "[Zn+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Zn+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13584 224.535 222.206 221.645 0.238 221.883 AB + C --> AC + B "[Cu+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Cu+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13583 237.162 233.913 233.416 1.887 235.302 AB + C --> AC + B "[Cu+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cu+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13582 221.417 219.153 218.613 0.028 218.641 AB + C --> AC + B "[Cu+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cu+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13581 218.430 216.372 215.915 -0.526 215.389 AB + C --> AC + B "[Cu+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cu+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13580 203.600 201.472 201.112 -3.175 197.937 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13579 226.908 223.660 223.305 -1.505 221.800 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13578 199.164 197.112 196.763 -2.965 193.798 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13577 182.854 181.043 180.745 -2.086 178.659 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13576 224.980 222.841 222.414 -5.915 216.499 AB + C --> AC + B "[Ni+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13575 238.388 235.139 234.639 1.475 236.114 AB + C --> AC + B "[Ni+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ni+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13574 220.645 218.384 217.853 -1.565 216.288 AB + C --> AC + B "[Ni+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ni+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13573 214.331 212.284 211.884 -1.386 210.498 AB + C --> AC + B "[Ni+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ni+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13572 258.956 257.292 257.073 -4.285 252.788 AB + C --> AC + B "[Co+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Co+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13571 288.813 287.141 286.916 -7.245 279.671 AB + C --> AC + B "[Co+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Co+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13570 247.536 245.860 245.628 -3.865 241.763 AB + C --> AC + B "[Co+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Co+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13569 220.329 218.696 218.460 -2.096 216.364 AB + C --> AC + B "[Co+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Co+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13568 185.367 183.259 182.857 -9.411 173.447 AB + C --> AC + B "[Fe+] mult{6} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13567 191.238 189.070 188.621 -14.045 174.576 AB + C --> AC + B "[Fe+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13566 179.303 177.211 176.808 -8.322 168.486 AB + C --> AC + B "[Fe+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13565 168.336 166.562 166.283 -4.521 161.762 AB + C --> AC + B "[Fe+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13564 206.805 204.595 204.174 -5.483 198.691 AB + C --> AC + B "[Fe+] mult{4} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Fe+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13563 250.270 247.021 246.615 -0.308 246.307 AB + C --> AC + B "[Fe+] mult{4} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Fe+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13562 202.190 200.025 199.613 -5.504 194.109 AB + C --> AC + B "[Fe+] mult{4} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Fe+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13561 202.197 200.724 200.538 -2.359 198.179 AB + C --> AC + B "[Fe+] mult{4} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Fe+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13560 195.331 193.170 192.724 -12.458 180.266 AB + C --> AC + B "[Mn+] mult{7} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13559 196.405 194.185 193.689 -16.881 176.809 AB + C --> AC + B "[Mn+] mult{7} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mn+][O] mult{5} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13558 188.741 186.606 186.165 -11.449 174.716 AB + C --> AC + B "[Mn+] mult{7} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mn+][O] mult{5} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13557 182.358 180.471 180.148 -7.018 173.129 AB + C --> AC + B "[Mn+] mult{7} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mn+][O] mult{5} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13556 199.077 196.937 196.621 -15.155 181.466 AB + C --> AC + B "[Cr+] mult{6} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Cr+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13555 269.117 267.081 266.629 -89.975 176.654 AB + C --> AC + B "[Cr+] mult{6} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Cr+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13554 166.226 164.645 164.407 -6.126 158.281 AB + C --> AC + B "[Cr+] mult{6} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Cr+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13553 128.755 127.229 127.021 -12.085 114.936 AB + C --> AC + B "[V+] mult{5} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13552 200.058 197.934 197.457 -13.715 183.742 AB + C --> AC + B "[V+] mult{5} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13551 122.786 121.262 121.045 -11.825 109.220 AB + C --> AC + B "[V+] mult{5} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13550 139.640 138.124 137.892 -6.186 131.705 AB + C --> AC + B "[V+] mult{5} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13549 130.727 129.255 129.058 -10.395 118.663 AB + C --> AC + B "[V+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13548 152.268 150.794 150.599 -13.425 137.174 AB + C --> AC + B "[V+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13547 125.686 124.213 124.005 -10.905 113.100 AB + C --> AC + B "[V+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13546 113.152 111.753 111.548 -8.166 103.381 AB + C --> AC + B "[V+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [V+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13545 59.698 58.172 57.964 -12.495 45.469 AB + C --> AC + B "[V+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13544 159.515 157.391 156.913 -14.605 142.309 AB + C --> AC + B "[V+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [V+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13543 64.332 62.808 62.591 -12.175 50.416 AB + C --> AC + B "[V+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [V+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13542 72.873 71.358 71.125 -6.316 64.809 AB + C --> AC + B "[V+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [V+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13541 96.060 94.450 94.174 -23.085 71.089 AB + C --> AC + B "[Sc+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13540 104.565 102.937 102.663 -27.665 74.998 AB + C --> AC + B "[Sc+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13539 94.688 93.080 92.793 -24.485 68.308 AB + C --> AC + B "[Sc+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13538 87.163 85.633 85.350 -20.076 65.274 AB + C --> AC + B "[Sc+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13537 150.100 148.005 147.487 -10.885 136.603 AB + C --> AC + B "[Sc+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13536 149.923 147.696 147.087 -25.275 121.812 AB + C --> AC + B "[Sc+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Sc+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13535 147.364 145.337 144.864 -9.925 134.939 AB + C --> AC + B "[Sc+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Sc+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13534 143.338 141.367 140.840 -9.806 131.034 AB + C --> AC + B "[Sc+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Sc+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13533 172.128 169.937 169.302 -26.135 143.167 AB + C --> AC + B "[Ca+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13532 179.388 177.146 176.500 -29.885 146.615 AB + C --> AC + B "[Ca+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13531 171.549 169.383 168.737 -26.265 142.472 AB + C --> AC + B "[Ca+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13530 175.340 173.287 172.652 -22.626 150.026 AB + C --> AC + B "[Ca+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Ca][O] mult{2} ^{+1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13529 -144.737 -147.934 -148.932 4.098 -144.835 AB + C --> AC + B "[K+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13528 -157.180 -160.428 -161.412 3.774 -157.638 AB + C --> AC + B "[K+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13527 -149.065 -152.223 -153.225 4.159 -149.066 AB + C --> AC + B "[K+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13526 -128.051 -131.088 -132.077 4.338 -127.740 AB + C --> AC + B "[K+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [K+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13525 249.808 246.610 245.612 1.888 247.500 AB + C --> AC + B "[K+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13524 253.409 250.161 249.175 1.814 250.989 AB + C --> AC + B "[K+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [K+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13523 249.693 246.535 245.531 1.909 247.440 AB + C --> AC + B "[K+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [K+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13522 263.053 260.016 259.025 2.078 261.103 AB + C --> AC + B "[K+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [K+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13521 137.037 135.332 135.005 -110.335 24.671 AB + C --> AC + B "[Al+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13520 133.642 131.885 131.551 -114.765 16.786 AB + C --> AC + B "[Al+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13519 127.797 126.099 125.765 -106.255 19.510 AB + C --> AC + B "[Al+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13518 128.463 126.887 126.560 -98.446 28.114 AB + C --> AC + B "[Al+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Al+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13517 223.097 221.051 220.577 -45.515 175.062 AB + C --> AC + B "[Al+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13516 229.075 226.990 226.518 -42.765 183.753 AB + C --> AC + B "[Al+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Al+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13515 224.611 222.566 222.077 -45.385 176.692 AB + C --> AC + B "[Al+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Al+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13514 230.099 228.154 227.660 -42.486 185.174 AB + C --> AC + B "[Al+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Al+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13513 244.866 241.669 240.842 2.961 243.802 AB + C --> AC + B "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mg+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13512 247.369 244.121 243.290 3.231 246.521 AB + C --> AC + B "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mg+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13511 245.074 241.916 241.080 3.073 244.152 AB + C --> AC + B "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mg+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13510 257.319 254.282 253.455 3.372 256.827 AB + C --> AC + B "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mg+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13509 205.185 203.092 202.534 -23.049 179.485 AB + C --> AC + B "[Mg+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13508 207.968 205.870 205.329 -24.910 180.419 AB + C --> AC + B "[Mg+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Mg+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13507 203.000 200.933 200.367 -22.008 178.359 AB + C --> AC + B "[Mg+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Mg+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13506 210.450 208.471 207.896 -19.628 188.268 AB + C --> AC + B "[Mg+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Mg+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13505 74.864 74.504 74.427 -4.745 69.681 AB + C --> AC + B "[B+] mult{3} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13504 69.981 69.642 69.568 -5.596 63.973 AB + C --> AC + B "[B+] mult{3} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [B+][O] mult{1} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13503 69.169 68.804 68.725 -4.395 64.330 AB + C --> AC + B "[B+] mult{3} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [B+][O] mult{1} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13502 69.096 68.738 68.655 -2.884 65.771 AB + C --> AC + B "[B+] mult{3} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [B+][O] mult{1} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13501 170.196 169.149 168.956 0.185 169.142 AB + C --> AC + B "[B+] mult{1} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [B+][O] mult{3} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13500 180.719 179.645 179.450 0.175 179.625 AB + C --> AC + B "[B+] mult{1} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [B+][O] mult{3} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13499 171.478 170.440 170.246 0.176 170.422 AB + C --> AC + B "[B+] mult{1} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [B+][O] mult{3} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13498 176.144 175.158 174.964 0.336 175.300 AB + C --> AC + B "[B+] mult{1} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [B+][O] mult{3} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13497 231.022 227.825 227.184 -1.285 225.899 AB + C --> AC + B "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Be+][O] mult{4} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13496 236.057 232.809 232.152 -0.665 231.488 AB + C --> AC + B "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Be+][O] mult{4} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13495 231.635 228.477 227.832 -1.215 226.617 AB + C --> AC + B "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Be+][O] mult{4} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13494 243.222 240.185 239.536 -0.796 238.740 AB + C --> AC + B "[Be+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Be+][O] mult{4} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
13493 166.223 164.878 164.545 -8.735 155.810 AB + C --> AC + B "[Be+] mult{2} xc{pbe0} optimizer{cgmin} + [C][O] xc{pbe0} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe0} optimizer{cgmin} + [C] mult{3} xc{pbe0} optimizer{cgmin}"
13492 167.771 166.399 166.065 -9.165 156.901 AB + C --> AC + B "[Be+] mult{2} xc{m06-2x} optimizer{cgmin} + [C][O] xc{m06-2x} optimizer{cgmin} --> [Be+][O] mult{2} xc{m06-2x} optimizer{cgmin} + [C] mult{3} xc{m06-2x} optimizer{cgmin}"
13491 163.250 161.927 161.593 -8.445 153.148 AB + C --> AC + B "[Be+] mult{2} xc{b3lyp} optimizer{cgmin} + [C][O] xc{b3lyp} optimizer{cgmin} --> [Be+][O] mult{2} xc{b3lyp} optimizer{cgmin} + [C] mult{3} xc{b3lyp} optimizer{cgmin}"
13490 172.941 171.675 171.341 -7.586 163.755 AB + C --> AC + B "[Be+] mult{2} xc{pbe} optimizer{cgmin} + [C][O] xc{pbe} optimizer{cgmin} --> [Be+][O] mult{2} xc{pbe} optimizer{cgmin} + [C] mult{3} xc{pbe} optimizer{cgmin}"
9276 248.499 246.294 240.188 0.000 240.188 AB --> A + B "[C]=O theory{pspw4} xc{b3lyp} --> [C] mult{3} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
9275 248.499 246.294 240.188 0.000 240.188 AB --> A + B "[C]=O theory{pspw4} xc{b3lyp} --> [C] mult{3} theory{pspw4} xc{b3lyp} + [O] mult{3} theory{pspw4} xc{b3lyp}"
9274 254.903 252.628 246.530 0.311 246.841 AB --> A + B "[C]=O xc{b3lyp} basis{Def2-TZVPD} --> [C] mult{3} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
9273 254.903 252.628 246.530 0.311 246.841 AB --> A + B "[C]=O xc{b3lyp} basis{Def2-TZVPD} --> [C] mult{3} xc{b3lyp} basis{Def2-TZVPD} + [O] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
9254 119.456 117.658 111.722 2.242 113.964 AB --> A + B "[C][C] xc{b3lyp} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
9243 252.710 250.621 244.526 0.000 244.526 AB --> A + B "[C]=O theory{pspw4} xc{blyp} --> [C] mult{3} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
9242 252.710 250.621 244.526 0.000 244.526 AB --> A + B "[C]=O theory{pspw4} xc{blyp} --> [C] mult{3} theory{pspw4} xc{blyp} + [O] mult{3} theory{pspw4} xc{blyp}"
9241 261.473 259.339 253.254 0.270 253.524 AB --> A + B "[C]=O xc{blyp} basis{Def2-TZVPD} --> [C] mult{3} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
9240 261.473 259.339 253.254 0.270 253.524 AB --> A + B "[C]=O xc{blyp} basis{Def2-TZVPD} --> [C] mult{3} xc{blyp} basis{Def2-TZVPD} + [O] mult{3} xc{blyp} basis{Def2-TZVPD}"
9233 108.250 107.186 101.393 8.428 109.821 AB --> A + B "[C][C] xc{blyp} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{blyp} basis{Def2-TZVPD}"
9224 255.119 252.807 246.708 0.261 246.969 AB --> A + B "[C]=O xc{pbe0} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
9223 255.119 252.807 246.708 0.261 246.969 AB --> A + B "[C]=O xc{pbe0} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe0} basis{Def2-TZVPD} + [O] mult{3} xc{pbe0} basis{Def2-TZVPD}"
9216 120.349 118.517 112.580 2.392 114.972 AB --> A + B "[C][C] xc{pbe0} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{pbe0} basis{Def2-TZVPD}"
9211 268.524 266.371 260.286 0.300 260.585 AB --> A + B "[C]=O xc{pbe} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
9210 268.524 266.371 260.286 0.300 260.585 AB --> A + B "[C]=O xc{pbe} basis{Def2-TZVPD} --> [C] mult{3} xc{pbe} basis{Def2-TZVPD} + [O] mult{3} xc{pbe} basis{Def2-TZVPD}"
9203 111.449 110.381 104.591 8.277 112.868 AB --> A + B "[C][C] xc{pbe} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{pbe} basis{Def2-TZVPD}"
9192 298.319 296.091 289.996 0.301 290.296 AB --> A + B "[C]=O xc{lda} basis{Def2-TZVPD} --> [C] mult{3} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
9191 298.319 296.091 289.996 0.301 290.296 AB --> A + B "[C]=O xc{lda} basis{Def2-TZVPD} --> [C] mult{3} xc{lda} basis{Def2-TZVPD} + [O] mult{3} xc{lda} basis{Def2-TZVPD}"
9181 127.398 126.293 120.493 8.149 128.641 AB --> A + B "[C][C] xc{lda} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{lda} basis{Def2-TZVPD}"
9176 248.501 246.296 240.190 0.000 240.190 AB --> A + B "[C]=O theory{pspw} xc{b3lyp} --> [C] mult{3} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
9175 248.501 246.296 240.190 0.000 240.190 AB --> A + B "[C]=O theory{pspw} xc{b3lyp} --> [C] mult{3} theory{pspw} xc{b3lyp} + [O] mult{3} theory{pspw} xc{b3lyp}"
9174 252.715 250.626 244.531 0.000 244.531 AB --> A + B "[C]=O theory{pspw} xc{blyp} --> [C] mult{3} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
9173 252.715 250.626 244.531 0.000 244.531 AB --> A + B "[C]=O theory{pspw} xc{blyp} --> [C] mult{3} theory{pspw} xc{blyp} + [O] mult{3} theory{pspw} xc{blyp}"
9172 260.408 258.280 252.195 0.190 252.385 AB --> A + B "[C]=O xc{blyp} --> [C] mult{3} xc{blyp} + [O] mult{3} xc{blyp}"
9171 260.408 258.280 252.195 0.190 252.385 AB --> A + B "[C]=O xc{blyp} --> [C] mult{3} xc{blyp} + [O] mult{3} xc{blyp}"
9115 254.043 251.772 245.658 0.000 245.658 AB --> A + B "[C]=O theory{pspw4} xc{pbe0} --> [C] mult{3} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
9114 254.043 251.772 245.658 0.000 245.658 AB --> A + B "[C]=O theory{pspw4} xc{pbe0} --> [C] mult{3} theory{pspw4} xc{pbe0} + [O] mult{3} theory{pspw4} xc{pbe0}"
9113 254.051 251.780 245.666 0.000 245.666 AB --> A + B "[C]=O theory{pspw} xc{pbe0} --> [C] mult{3} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
9112 254.051 251.780 245.666 0.000 245.666 AB --> A + B "[C]=O theory{pspw} xc{pbe0} --> [C] mult{3} theory{pspw} xc{pbe0} + [O] mult{3} theory{pspw} xc{pbe0}"
9064 253.747 251.477 245.379 0.181 245.560 AB --> A + B "[C]=O xc{b3lyp} --> [C] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
9063 253.747 251.477 245.379 0.181 245.560 AB --> A + B "[C]=O xc{b3lyp} --> [C] mult{3} xc{b3lyp} + [O] mult{3} xc{b3lyp}"
9062 123.961 122.285 116.355 0.000 116.355 AB --> A + B "[C][C] theory{pspw4} xc{blyp} --> 2 [C] mult{3} theory{pspw4} xc{blyp}"
9061 123.962 122.286 116.355 0.000 116.355 AB --> A + B "[C][C] theory{pspw} xc{blyp} --> 2 [C] mult{3} theory{pspw} xc{blyp}"
9058 254.072 251.763 245.664 0.181 245.845 AB --> A + B "[C]=O xc{pbe0} --> [C] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
9057 254.072 251.763 245.664 0.181 245.845 AB --> A + B "[C]=O xc{pbe0} --> [C] mult{3} xc{pbe0} + [O] mult{3} xc{pbe0}"
9052 264.149 262.021 255.920 0.000 255.920 AB --> A + B "[C]=O theory{pspw4} xc{pbe} --> [C] mult{3} theory{pspw4} xc{pbe} + [O] mult{3} theory{pspw4} xc{pbe}"
9051 264.149 262.021 255.920 0.000 255.920 AB --> A + B "[C]=O theory{pspw4} xc{pbe} --> [C] mult{3} theory{pspw4} xc{pbe} + [O] mult{3} theory{pspw4} xc{pbe}"
9050 264.156 262.028 255.927 0.000 255.927 AB --> A + B "[C]=O theory{pspw} xc{pbe} --> [C] mult{3} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
9049 264.156 262.028 255.927 0.000 255.927 AB --> A + B "[C]=O theory{pspw} xc{pbe} --> [C] mult{3} theory{pspw} xc{pbe} + [O] mult{3} theory{pspw} xc{pbe}"
9048 267.561 265.412 259.326 0.210 259.536 AB --> A + B "[C]=O xc{pbe} --> [C] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
9047 267.561 265.412 259.326 0.210 259.536 AB --> A + B "[C]=O xc{pbe} --> [C] mult{3} xc{pbe} + [O] mult{3} xc{pbe}"
9038 299.359 297.187 291.078 0.000 291.078 AB --> A + B "[C]=O theory{pspw4} xc{lda} --> [C] mult{3} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
9037 299.359 297.187 291.078 0.000 291.078 AB --> A + B "[C]=O theory{pspw4} xc{lda} --> [C] mult{3} theory{pspw4} xc{lda} + [O] mult{3} theory{pspw4} xc{lda}"
9036 299.361 297.189 291.081 0.000 291.081 AB --> A + B "[C]=O theory{pspw} xc{lda} --> [C] mult{3} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
9035 299.361 297.189 291.081 0.000 291.081 AB --> A + B "[C]=O theory{pspw} xc{lda} --> [C] mult{3} theory{pspw} xc{lda} + [O] mult{3} theory{pspw} xc{lda}"
9034 297.335 295.111 289.016 0.181 289.197 AB --> A + B "[C]=O xc{lda} --> [C] mult{3} xc{lda} + [O] mult{3} xc{lda}"
9033 297.335 295.111 289.016 0.181 289.197 AB --> A + B "[C]=O xc{lda} --> [C] mult{3} xc{lda} + [O] mult{3} xc{lda}"
9011 110.735 109.001 103.063 0.000 103.063 AB --> A + B "[C][C] theory{pspw4} xc{b3lyp} --> 2 [C] mult{3} theory{pspw4} xc{b3lyp}"
9010 110.718 108.984 103.046 0.000 103.046 AB --> A + B "[C][C] theory{pspw} xc{b3lyp} --> 2 [C] mult{3} theory{pspw} xc{b3lyp}"
9005 107.335 106.297 100.506 8.347 108.853 AB --> A + B "[C][C] xc{blyp} --> 2 [C] mult{3} xc{blyp}"
9004 118.021 116.206 110.259 0.000 110.259 AB --> A + B "[C][C] theory{pspw} xc{pbe0} --> 2 [C] mult{3} theory{pspw} xc{pbe0}"
8980 118.036 116.222 110.275 0.000 110.275 AB --> A + B "[C][C] theory{pspw4} xc{pbe0} --> 2 [C] mult{3} theory{pspw4} xc{pbe0}"
8965 118.700 116.878 110.940 2.492 113.432 AB --> A + B "[C]#[C] theory{dft} xc{pbe0} --> 2 [C] mult{3} theory{dft} xc{pbe0}"
8964 115.934 114.097 108.157 2.472 110.630 AB --> A + B "[C]#[C] theory{dft} xc{m06-2x} --> 2 [C] mult{3} theory{dft} xc{m06-2x}"
8963 126.541 125.448 119.649 8.158 127.807 AB --> A + B "[C]#[C] theory{dft} xc{lda} --> 2 [C] mult{3} theory{dft} xc{lda}"
8962 138.974 137.227 131.289 0.000 131.289 AB --> A + B "[C][C] theory{pspw} --> 2 [C] mult{3} theory{pspw}"
8961 229.133 227.386 221.448 0.000 221.448 AB --> A + B "[C][C] theory{pspw} --> 2 [C] theory{pspw}"
8960 229.130 227.381 221.443 0.000 221.443 AB --> A + B "[C]#[C] theory{pspw4} --> 2 [C] theory{pspw4}"
8959 110.541 109.498 103.709 8.277 111.986 AB --> A + B "[C]#[C] theory{dft} xc{pbe} --> 2 [C] mult{3} theory{dft} xc{pbe}"
8958 165.785 163.990 158.045 0.000 158.045 AB --> A + B "[C]#[C] theory{pspw} xc{lda} --> 2 [C] mult{3} theory{pspw} xc{lda}"
8957 165.783 163.988 158.044 0.000 158.044 AB --> A + B "[C]#[C] theory{pspw4} xc{lda} --> 2 [C] mult{3} theory{pspw4} xc{lda}"
8956 138.974 137.224 131.287 0.000 131.287 AB --> A + B "[C]#[C] theory{pspw4} --> 2 [C] mult{3} theory{pspw4}"
8955 117.840 116.055 110.118 1.042 111.160 AB --> A + B "[C][C] theory{dft} xc{b3lyp} --> 2 [C] mult{3} theory{dft} xc{b3lyp}"
7240 -358.336 -356.065 -349.968 4.019 -345.949 A + B --> AB "[C] + [O] --> [C][O]"
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.