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The id(s) for emsiles = [Pd] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} mult{4} are: 76187
Use id=% instead of esmiles to print other entries.
mformula = Pd1
iupac = palladium quqrtet radical cation
PubChem = 23938
PubChem LCSS = 23938
cas = 7440-05-3
synonyms = 7440-05-3; Palladium; Pd; Palladium on carbon; Palladium Black; paladio; palladium/carbon; Palladium powder; palladium charcoal; Palladium on barium sulfate; Palladium on calcium carbonate; Palladium on alumina; palladium on charcoal; palladium-activated carbon; 46Pd; palladium on charcoal paste; palladium/charcoal activated; UNII-5TWQ1V240M; palladium on activated carbon; Palladium on barium carbonate; 5TWQ1V240M; Palladium sponge; Palladium on strontium carbonate; CHEBI:33363; Palladium granules; MFCD00011167; MFCD03457879; Palladium 10% on Carbon (wetted with ca. 55% Water); MFCD03427452; MFCD03613602; MFCD03613603; MFCD03613604; MFCD03613605; Palladium element; Palladium wire, 1.0mm (0.04in) dia; Palladium, element; Palladium foil, 0.5mm (0.02in) thick; Palladium wire, 0.25mm (0.01in) dia; Palladium foil, 0.25mm (0.01in) thick; Palladex 600; palladiumblack; Palladium, 1% on polyethylenimine/SiO2 ROYER Pd CATALYST; hydridopalladium; palladium-black; Palladium foil; Palladium wire; Palladium on activated charcoal; palladium/silica; palladiumcharcoal; palladium/alumina; Pd on charcoal; Pd on alumina; Pd on carbon; HSDB 6768; palladium-charcoal; palladium/charcoal; palladium /carbon; palladium/ carbon; palladium(0); Palladium Nanorods; palladium on cabon; Palladium, 10% on activated carbon powder, standard, reduced, nominally 50% water wet; palladiumon alumina; Palladium compounds; palladium (0); palladium / carbon; palladium-on carbon; palladium-on-carbon; palladium-on-silica; palladium/char coal; palladiumon charcoal; Palladium on carbon, extent of labeling: 5 wt. % loading (dry basis), matrix activated carbon, wet support; EINECS 231-115-6; Palladium Nanoprisms; palladium-on-alumina; Palladium, elemental; palladium- on-carbon; paliadium-on-charcoal; Palladium Metal Foil; palladium on-charcoal; Palladium shot, 3N; palladium-on charcoal; Palladium on car-bon; Pd on barium sulfate; Precipitated palladium; Palladium powder, 5N; Pd/C; Palladium Nanoparticles; palladium- on-charcoal; Pd on activated carbon; palladium/barium sulfate; Palladium rod, 3N5+; palladium -on- charcoal; palladium carbon catalyst; Pd on activated charcoal; e 105 rse/w; e 106 rob/d; palladium activated carbon; Palladium Nano Dispersion; palladium on bariumsulfate; palladium/barium carbonate; Palladium, 10% on carbon, Type 487, dry; palladium/calcium carbonate; e 101 ne/w; e 101 nn/d; e 101 nn/w; e 101 no/w; e 105 ca/w; e 105 ya/w; e 106 kr/d; e 106 nn/w; e 196 kp/d; e 196 nn/w; e 196 rb/d; e 196 rb/w; e 199 nn/w; Epitope ID:114072; palladium, on active carbon; sulfided palladium on carbon; Palladium, 10% on Silica; e 1002 nn/w; e 1097 ne/w; e 1506 ya/w; palladium on carbon, reduced; Palladium powder, -60 mesh; e 101 n/d; e 101 n/w; e 101 o/d; e 101 o/w; e 101 r/d; e 101 r/w; e 105 b/d; e 105 o/w; e 105 r/d; e 105 r/w; e 105 y/w; e 106 b/w; e 106 o/w; e 106 r/w; e 106 u/w; e 196 r/d; e 196 r/w; palladium on carbon 10% dry; Ultra Thin Palladium Nanofoil; 10% Palladium on carbon wet; palladium, on activated carbon; Palladium powder, -200 mesh; e 1002 r/w; e 1097 r/w; e 1529 r/w; Palladium, 5% on carbon, dry; DTXSID4064680; HSDB 7330; AMY1852; Palladium, 10% on barium sulfate; Palladium 5% on carbon dry powder; Palladium, 5% on activated carbon; BCP01442; 8978AF; 9154AF; MFCD06798745; Palladium 10% on Carbon, dry basis; palladium on activated carbon, oxidic; Palladium sponge, -100+325 mesh; Palladium (10%) on activated carbon; AKOS005259069; palladium on activated carbon, reduced; Palladium, 0.5% on alumina, reduced; Palladium, 5% on 3mm alumina pellets; palladium on activated carbon, sulfided; Palladium powder, -22 mesh, Premion?; 10% palladium on carbon (50% water); palladium on activated carbon, unreduced; Palladium wire, 0.5mm (0.02in) dia; Palladium wire, 2.0mm (0.08in) dia; Palladium rod, 6.35mm (0.25in) dia; BP-11458; Gallium(III) Chloride Anhydrous (GaCl3); Palladium black, Vetec(TM) reagent grade; Palladium foil, 1.0mm (0.04in) thick; Palladium foil, 2.0mm (0.08in) thick; Palladium, 1% on alumina powder, reduced; Palladium black surface area 40-60 m2/g; Palladium foil, 0.1mm (0.004in) thick; Palladium on barium sulfate, 5% Pd basis; Palladium, 5% on granular carbon, reduced; Palladium black, surface area 40-60 m2/g; palladium on activated peat carbon, reduced; palladium on activated wood carbon, reduced; Palladium on barium sulfate, 10% Pd basis; Palladium, 3% on activated carbon, reduced; CS-0017899; FT-0627865; FT-0651504; P1490; P1491; P1701; P1702; P1703; P1785; P2238; palladium on activated wood carbon, unreduced; Palladium wire, 0.127mm (0.005in) dia; Palladium, 5% on carbon powder, Type 490; Q1089; Palladium foil, 0.025mm (0.001in) thick; Palladium on activated charcoal, 5% Pd basis; Palladium, 0.5% on 2-4 mm alumina spheres; Palladium, sponge, 99.9% trace metals basis; Palladium on activated charcoal, 10% Pd basis; Palladium, 5% on alumina, reduced, dry powder; Palladium, 5% on gamma alumina powder, reduced; Palladium wire, 0.05mm (0.002in) dia, hard; Palladium, 5% on barium sulfate powder, reduced; Palladium, granular, 99.99% trace metals basis; Palladium, powder, 99.999% trace metals basis; Palladium powder, spherical, APS 0.5-1.7 micron; Palladium Thinfoil, 0.005mm (0.0002in) thick; Palladium wire, 0.1mm (0.004in) dia, Premion?; Palladium wire, 0.203mm (0.008in) dia, hard; Palladium wire, 0.25mm (0.01in) dia, Premion?; Palladium wire, 0.5mm (0.02in) dia, Premion?; PALLADIUM, 10% WT % ON ACTIVATED CARBON; Palladium, 5% on barium sulfate powder, unreduced; Palladium, 5% on calcium carbonate, lead poisoned; Palladium foil, 1.0mm (0.04in) thick, Premion?; Palladium Nanoparticles [PdNP: 2-3 nm (Gelatin)]; Palladium Thinfoil, 0.0125mm (0.0005in) thick; Palladium wire, 0.4mm (0.0159in) dia, annealed; Palladium, 1% on 1-2 mm alumina spheres, reduced; Palladium, rod, 100mm, diameter 2.0mm, 99.95%; Palladium, rod, 100mm, diameter 4.0mm, 99.95%; Palladium, rod, 10mm, diameter 6.0mm, 99.95%; Palladium, rod, 25mm, diameter 2.0mm, 99.95%; Palladium, rod, 25mm, diameter 4.0mm, 99.95%; Palladium, rod, 25mm, diameter 6.0mm, 99.95%; Palladium, rod, 50mm, diameter 2.0mm, 99.95%; Palladium, rod, 50mm, diameter 4.0mm, 99.95%; Palladium, rod, 50mm, diameter 6.0mm, 99.95%; Molybdenum Chromium (Mo-Cr) Alloy Sputtering Targets; Palladium 5% on Carbon (wetted with ca. 55% Water); Palladium Nanoparticles [PdNP: 2-4 nm (Gum Arabic)]; Palladium wire, 0.406mm (0.016in) dia, as drawn; P123456000; Palladium, powder, <75 mum, 99.9% trace metals basis; Palladium, 1%, copper, 0.3% on alumina granules, reduced; Palladium, 3% on activated carbon powder, eggshell, reduced; Palladium, 3% on polyethylenimine/SiO2 ROYER Pd CATALYST; Palladium, foil, 10mm disks, thickness 0.006mm, 99.95%; Palladium, foil, 10mm disks, thickness 0.008mm, 99.95%; Palladium, foil, 15mm disks, thickness 0.006mm, 99.95%; Palladium, foil, 15mm disks, thickness 0.008mm, 99.95%; Palladium, foil, 25mm disks, thickness 0.008mm, 99.95%; Palladium, foil, 4mm disks, thickness 0.006mm, 99.95%; Palladium, foil, 4mm disks, thickness 0.008mm, 99.95%; Palladium, foil, 4mm disks, thickness 0.0125mm, 99.95%; Palladium, foil, 6mm disks, thickness 0.006mm, 99.95%; Palladium, foil, 6mm disks, thickness 0.008mm, 99.95%; Palladium, foil, 6mm disks, thickness 0.0125mm, 99.95%; Palladium, foil, 8mm disks, thickness 0.006mm, 99.95%; Palladium, foil, 8mm disks, thickness 0.008mm, 99.95%; Palladium, foil, 8mm disks, thickness 0.0125mm, 99.95%; Palladium, powder, <1 mum, >=99.9% trace metals basis; Palladium, wire, diam. 0.1 mm, 99.9% trace metals basis; Palladium, wire, diam. 0.5 mm, 99.9% trace metals basis; Palladium, wire, diam. 1.0 mm, 99.9% trace metals basis; Palladium 10% on activated carbon (wetted with ca. 53% water); Palladium 5% on activated carbon (wetted with ca. 53% water); Palladium on activated carbon(5%)(wetted with ca. 55% Water); Palladium, 1%, copper, 0.3% on 2 mm alumina sphere, reduced; Palladium, 10% on activated carbon powder, eggshell, reduced; Palladium, 10% on carbon, Type 487, nominally 50% water wet; Palladium, 20% on carbon (dry basis), 45-65% wetted powder; Palladium, 5% on alumina powder, reduced, dry (Escat 1241); Palladium, 5% on carbon, Type 87L, nominally 50% water wet; Palladium, 5% on charcoal paste, Type 39, 50-65% water wet; Palladium, 5% on silica powder, reduced, dry (Escat 1351); Palladium, AAS standard solution, Specpure?, Pd 1000?g/ml; Palladium, foil, 10mm disks, thickness 0.0125mm, 99.95%; Palladium, foil, 15mm disks, thickness 0.0125mm, 99.95%; Palladium, foil, thickness 0.05 mm, 99.9% trace metals basis; Palladium, foil, thickness 0.5 mm, 99.9% trace metals basis; Palladium, foil, thickness 1.0 mm, 99.9% trace metals basis; Palladium, nanopowder, <25 nm particle size (TEM), >=99.5%; Palladium, rod, diam. 3.1 mm, >=99.9% trace metals basis; Palladium, rod, diam. 6.25 mm, >=99.9% trace metals basis; Palladium, wire reel, 0.05m, diameter 1.0mm, hard, 99.95%; Palladium, wire reel, 0.1m, diameter 0.25mm, hard, 99.95%; Palladium, wire reel, 0.1m, diameter 1.0mm, hard, 99.95%; Palladium, wire reel, 0.2m, diameter 1.0mm, hard, 99.95%; Palladium, wire reel, 0.5m, diameter 0.25mm, hard, 99.95%; Palladium, wire reel, 0.5m, diameter 1.0mm, hard, 99.95%; Palladium, wire reel, 10m, diameter 0.25mm, hard, 99.95%; Palladium, wire reel, 1m, diameter 0.05mm, as drawn, 99.9%; Palladium, wire reel, 1m, diameter 0.125mm, hard, 99.95%; Palladium, wire reel, 1m, diameter 0.25mm, hard, 99.95%; Palladium, wire reel, 1m, diameter 0.5mm, as drawn, 99.95%; Palladium, wire reel, 25m, diameter 0.125mm, hard, 99.95%; Palladium, wire reel, 2m, diameter 0.25mm, hard, 99.95%; Palladium, wire reel, 2m, diameter 0.5mm, as drawn, 99.95%; Palladium, wire reel, 50m, diameter 0.125mm, hard, 99.95%; Palladium, wire reel, 5m, diameter 0.05mm, as drawn, 99.9%; Palladium, wire reel, 5m, diameter 0.125mm, hard, 99.95%; Palladium, wire reel, 5m, diameter 0.25mm, hard, 99.95%; Palladium on alumina, extent of labeling: 1 wt. % loading, powder; Palladium on alumina, extent of labeling: 5 wt. % loading, dry; Palladium on alumina, extent of labeling: 5 wt. % loading, powder; Palladium slug, 6.35mm (0.25in) dia x 12.7mm (0.50in) length; Palladium slug, 6.35mm (0.25in) dia x 6.35mm (0.25in) length; Palladium, 0.5% on 3.18mm (0.125in) alumina pellets, reduced; Palladium, 0.5% on 3.18mm (0.125in) alumina pellets, unreduced; Palladium, 20% on activated carbon (Pearlman's catalyst), unreduced; Palladium, 5% on activated carbon paste, nominally 50% water wet; Palladium, 5% on activated wood carbon, reduced, dry (Escat 1431); Palladium, 5% on calcium carbonate, unreduced, dry (Escat 1371); Palladium, 5% on charcoal paste, Type 58, nominally 50% water wet; Palladium, foil, 100x100mm, thickness 0.1mm, as rolled, 99.95%; Palladium, foil, 10x10mm, thickness 0.50mm, as rolled, 99.95%; Palladium, foil, 10x10mm, thickness 0.50mm, as rolled, 99.99+%; Palladium, foil, 25x25mm, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 25x25mm, thickness 0.1mm, as rolled, 99.95%; Palladium, foil, 25x25mm, thickness 0.1mm, as rolled, 99.99+%; Palladium, foil, 25x25mm, thickness 0.25mm, as rolled, 99.95%; Palladium, foil, 25x25mm, thickness 0.25mm, as rolled, 99.99+%; Palladium, foil, 25x25mm, thickness 0.50mm, as rolled, 99.95%; Palladium, foil, 25x25mm, thickness 0.50mm, as rolled, 99.99+%; Palladium, foil, 4mm disks, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.25mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.50mm, as rolled, 99.95%; Palladium, foil, 50x50mm, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 50x50mm, thickness 0.1mm, as rolled, 99.95%; Palladium, foil, 50x50mm, thickness 0.1mm, as rolled, 99.99+%; Palladium, foil, 50x50mm, thickness 0.25mm, as rolled, 99.95%; Palladium, foil, 50x50mm, thickness 0.25mm, as rolled, 99.99+%; Palladium, foil, 6mm disks, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, 6mm disks, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, 6mm disks, thickness 0.25mm, as rolled, 99.95%; Palladium, foil, 6mm disks, thickness 0.50mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.25mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.50mm, as rolled, 99.95%; Palladium, foil, thickness 0.025 mm, 99.9% trace metals basis; Palladium, foil, thickness 0.25 mm, 99.98% trace metals basis; Palladium, foil, thickness 0.60 mm, 4 mm diameter, purity 99.95%; Palladium, foil, thickness 0.60 mm, 8 mm diameter, purity 99.95%; Palladium, foil, thickness 0.60 mm, diameter 6 mm, purity 99.95%; Palladium, plasma standard solution, Specpure?, Pd 10,000?g/ml; Palladium, wire reel, 0.05m, diameter 1.0mm, as drawn, 99.99+%; Palladium, wire reel, 0.1m, diameter 0.125mm, hard, 99.95%; Palladium, wire reel, 0.1m, diameter 0.25mm, as drawn, 99.99+%; Palladium, wire reel, 0.1m, diameter 0.5mm, as drawn, 99.95%; Palladium, wire reel, 0.1m, diameter 1.0mm, as drawn, 99.99+%; Palladium, wire reel, 0.2m, diameter 0.25mm, as drawn, 99.99+%; Palladium, wire reel, 0.2m, diameter 0.5mm, as drawn, 99.95%; Palladium, wire reel, 0.2m, diameter 1.0mm, as drawn, 99.99+%; Palladium, wire reel, 0.5m, diameter 0.02mm, as drawn, 99.95%; Palladium, wire reel, 0.5m, diameter 0.05mm, as drawn, 99.9%; Palladium, wire reel, 0.5m, diameter 0.125mm, hard, 99.95%; Palladium, wire reel, 0.5m, diameter 0.25mm, as drawn, 99.99+%; Palladium, wire reel, 0.5m, diameter 0.5mm, as drawn, 99.95%; Palladium, wire reel, 0.5m, diameter 1.0mm, as drawn, 99.99+%; Palladium, wire reel, 10m, diameter 0.025mm, as drawn, 99.9%; Palladium, wire reel, 10m, diameter 0.05mm, as drawn, 99.9%; Palladium, wire reel, 1m, diameter 0.025mm, as drawn, 99.9%; Palladium, wire reel, 1m, diameter 0.02mm, as drawn, 99.95%; Palladium, wire reel, 1m, diameter 0.25mm, as drawn, 99.99+%; Palladium, wire reel, 20m, diameter 0.025mm, as drawn, 99.9%; Palladium, wire reel, 2m, diameter 0.025mm, as drawn, 99.9%; Palladium, wire reel, 2m, diameter 0.02mm, as drawn, 99.95%; Palladium, wire reel, 2m, diameter 0.25mm, as drawn, 99.99+%; Palladium, wire reel, 50m, diameter 0.05mm, as drawn, 99.9%; Palladium, wire reel, 5m, diameter 0.025mm, as drawn, 99.9%; Palladium, wire reel, 5m, diameter 0.02mm, as drawn, 99.95%; Palladium, wire, 0.04 mm diameter, length 1 m, purity 99.95%; Palladium (10per cent on Activated Carbon)(~50per cent water by weight); Palladium black surface area 40-60 m2/g, 99.95% trace metals basis; Palladium black, surface area 40-60 m2/g, 99.95% trace metals basis; Palladium nanoparticle (<20nm) in acetone at 100mg/L (surfactant-free); Palladium on alumina extent of labeling: 5 wt. % loading, dry, bead/balls; Palladium on alumina, extent of labeling: 0.5 wt. % loading, dry, tablet; Palladium on alumina, extent of labeling: 0.5 wt. % loading, spheres; Palladium on barium sulfate, extent of labeling: 5 wt% loading unreduced; Palladium on barium sulfate, extent of labeling: 5 wt. % loading, unreduced; Palladium on barium sulfate, reduced, extent of labeling: 5 wt. % loading; Palladium on carbon - 1 wt % loading, activated synthetic carbon pellet; Palladium on carbon, extent of labeling: 1 wt. % loading, 4-8 mesh; Palladium, foil, 100x100mm, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 100x100mm, thickness 0.1mm, as rolled, 99.99+%; Palladium, foil, 10mm disks, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, 10mm disks, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, 10mm disks, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, 10mm disks, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, 10mm disks, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, 10mm disks, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, 10mm disks, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 10mm disks, thickness 0.25mm, as rolled, 99.95%; Palladium, foil, 10mm disks, thickness 0.25mm, as rolled, 99.99+%; Palladium, foil, 10mm disks, thickness 0.50mm, as rolled, 99.95%; Palladium, foil, 15mm disks, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, 15mm disks, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, 15mm disks, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, 15mm disks, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, 15mm disks, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, 15mm disks, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, 15mm disks, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 25mm disks, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, 25mm disks, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, 25mm disks, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, 25mm disks, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, 4mm disks, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 4mm disks, thickness 0.25mm, as rolled, 99.99+%; Palladium, foil, 6mm disks, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, 6mm disks, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, 6mm disks, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, 6mm disks, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, 6mm disks, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 6mm disks, thickness 0.25mm, as rolled, 99.99+%; Palladium, foil, 8mm disks, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, 8mm disks, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.125mm, as rolled, 99.95%; Palladium, foil, 8mm disks, thickness 0.25mm, as rolled, 99.99+%; Palladium, foil, light tested, 25x25mm, thickness 0.004mm, 99.95%; Palladium, foil, light tested, 25x25mm, thickness 0.006mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.0005mm, 99.75%; Palladium, foil, not light tested, 25x25mm, thickness 0.0015mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.0025mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.002mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.003mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.004mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.005mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.006mm, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.0125mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.0005mm, 99.75%; Palladium, foil, not light tested, 50x50mm, thickness 0.0025mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.002mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.003mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.004mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.005mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.006mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.008mm, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.0125mm, 99.95%; Palladium, foil, thickness 0.1 mm, length 0.05 m, coil width 2 mm; Palladium, foil, thickness 0.60 mm, 10 mm diameter, purity 99.95%; Palladium, foil, thickness 0.60 mm, size 10 x 10 mm, purity 99.95%; Palladium, foil, thickness 0.60 mm, size 25 x 25 mm, purity 99.95%; Palladium, powder, max. particle size 3 micron, weight 5 g, purity 99.95%; Palladium nanoparticle (50-70nm) in acetone at 100mg/L (surfactant and reactant-free); Palladium on activated charcoal, moistened with water, 5% Pd basis (based on dry substance); Palladium on alumina extent of labeling: 10 wt. % loading, powder, reduced, dry; Palladium on alumina, extent of labeling: 0.5 wt. % loading, 3.2 mm, pellets; Palladium on alumina, extent of labeling: 10 wt. % loading, powder, reduced, dry; Palladium on alumina, extent of labeling: 5 wt. % (dry basis), matrix activated alumina; Palladium on carbon, extent of labeling: 1 wt. % loading, matrix activated carbon support; Palladium on carbon, extent of labeling: 10 wt. % loading, matrix activated carbon support; Palladium on carbon, extent of labeling: 10 wt. % loading, matrix carbon, dry support; Palladium on carbon, extent of labeling: 3 wt. % loading, matrix activated carbon support; Palladium on carbon, extent of labeling: 30 wt. % loading, matrix activated carbon support; Palladium on carbon, extent of labeling: 5 wt. % loading, matrix carbon powder, wet support; Palladium, 0.5% on titanium silicate, 50% water-wet paste (NanoSelect LF 200); Palladium, 0.6% on activated carbon, 50% water-wet paste (NanoSelect LF 100); Palladium, 1% on activated carbon powder, eggshell, reduced, nominally 50% water wet; Palladium, 1% on activated carbon powder, standard, reduced, nominally 50% water wet; Palladium, 10% on activated carbon powder, standard, unreduced, nominally 50% water wet; Palladium, 10% on activated carbon powder, Type A402023-10, nominally 50% water wet; Palladium, 10% on activated wood carbon, reduced, 50% water wet paste (Escat 1931); Palladium, 10% on activated wood carbon, unreduced, 50% water wet paste (Escat 1921); Palladium, 20% on activated carbon powder, eggshell, reduced, nominally 50% water wet; Palladium, 20% on activated carbon powder, eggshell, unreduced, nominally 50% water wet; Palladium, 20% on activated carbon powder, standard, reduced, nominally 50% water wet; Palladium, 20% on activated carbon powder, standard, unreduced, nominally 50% water wet; Palladium, 3% on activated carbon powder, standard, reduced, nominally 50% water wet; Palladium, 3% on activated carbon powder, standard, unreduced, nominally 50% water wet; Palladium, 5% on activated carbon (50-70% wetted powder) Evonik 105 N/W 5% Pd; Palladium, 5% on activated carbon (50-70% wetted powder) Evonik 107 MA/W 5% Pd; Palladium, 5% on activated carbon (50-70% wetted powder) Evonik E101 R/W 5% Pd; Palladium, 5% on activated carbon (50-70% wetted powder) Evonik Noblyst P1092; Palladium, 5% on activated carbon (50-70% wetted powder) Evonik Noblyst P1093; Palladium, 5% on activated carbon paste, Type 394, nominally 50% water wet; Palladium, 5% on activated carbon powder, eggshell, reduced, nominally 50% water wet; Palladium, 5% on activated carbon powder, standard, unreduced, nominally 50% water wet; Palladium, 5% on activated carbon powder, Type A103038, sulfided, nominally 50% water wet; Palladium, 5% on activated carbon powder, Type A405023-5, nominally 50% water wet; Palladium, 5% on activated carbon powder, Type A405032-5, nominally 50% water wet; Palladium, 5% on activated carbon, reduced, 50% water wet paste (Escat TM 1941); Palladium, 5% on activated carbon, reduced, 50% water wet paste (Escat TM 1961); Palladium, 5% on activated carbon, reduced, 50% water wet paste (Escat TM 1971); Palladium, 5% on activated peat carbon, reduced 50% water wet paste (Escat 1621); Palladium, 5% on activated wood carbon, reduced, 50% water wet paste (Escat 1421); Palladium, 5% on activated wood carbon, unreduced, 50% water wet paste (Escat 1471); Palladium, evaporation slug, diam. x L 0.6 cm x 0.6 cm, 99.95% trace metals basis; Palladium, evaporation slug, diam. x L 0.9 cm x 1.2 cm, 99.95% trace metals basis; Palladium, foil, 0.1m coil, thickness 0.1mm, coil width 2mm, as rolled, 99.95%; Palladium, foil, 0.2m coil, thickness 0.1mm, coil width 2mm, as rolled, 99.95%; Palladium, foil, 0.5m coil, thickness 0.1mm, coil width 2mm, as rolled, 99.95%; Palladium, foil, 1m coil, thickness 0.1mm, coil width 2mm, as rolled, 99.95%; Palladium, foil, 2m coil, thickness 0.1mm, coil width 2mm, as rolled, 99.95%; Palladium, foil, light tested, 100x100mm, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, light tested, 100x100mm, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, light tested, 100x100mm, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, light tested, 100x100mm, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, light tested, 25x25mm, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, light tested, 25x25mm, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, light tested, 25x25mm, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, light tested, 25x25mm, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, light tested, 25x25mm, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, light tested, 50x50mm, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, light tested, 50x50mm, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, light tested, 50x50mm, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, light tested, 50x50mm, thickness 0.047mm, as rolled, 99.95%; Palladium, foil, light tested, 50x50mm, thickness 0.075mm, as rolled, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.004mm, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.005mm, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.006mm, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.008mm, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.0125mm, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, not light tested, 100x100mm, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, not light tested, 100x100mm, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, not light tested, 150x150mm, thickness 0.008mm, 99.95%; Palladium, foil, not light tested, 150x150mm, thickness 0.0125mm, 99.95%; Palladium, foil, not light tested, 150x150mm, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, not light tested, 150x150mm, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, not light tested, 150x150mm, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, not light tested, 25x25mm, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, not light tested, 25x25mm, thickness 0.03mm, as rolled, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.025mm, as rolled, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.025mm, as rolled, 99.99+%; Palladium, foil, not light tested, 50x50mm, thickness 0.02mm, as rolled, 99.95%; Palladium, foil, not light tested, 50x50mm, thickness 0.03mm, as rolled, 99.95%; Palladium, plasma standard solution, Specpure, Pd 1000 ug/ml, Pd in 20% HCl; Palladium, plasma standard solution, Specpure?, Pd 1000?g/ml, Pd in 5% HNO3; Palladium, powder, 3 max. part. size (micron), weight 1 g, purity 99.95%; Palladium, powder, 3 max. part. size (micron), weight 2 g, purity 99.95%; Palladium, powder, max. particle size 10 micron, weight 1 g, purity 99.95%; Palladium, powder, max. particle size 10 micron, weight 2 g, purity 99.95%; Palladium, powder, max. particle size 10 micron, weight 5 g, purity 99.95%; Palladium, powder, max. particle size 150 micron, weight 1 g, purity 99.95%; Palladium, powder, max. particle size 150 micron, weight 2 g, purity 99.95%; Palladium, powder, max. particle size 150 micron, weight 5 g, purity 99.95%; Palladium, tube, outside diameter 6.6 mm, length 100 mm, wall thickness 0.125 mm; Palladium, tube, outside diameter 6.6 mm, length 200 mm, wall thickness 0.125 mm; Palladium, tube, outside diameter 6.6 mm, length 50 mm, wall thickness 0.125 mm; Palladium nanoparticle (<20nm) in water at 100mg/L (stabilized with < 0.01 mmol/l of citrate); Palladium nanoparticle (<20nm) in water at 500mg/L (stabilized with < 0.01 mmol/l of citrate); Palladium on activated charcoal, moistened with water, 10% Pd basis (based on dry substance); Palladium on alumina extent of labeling: 5 wt. % loading (dry basis), powder, wet support <=50% water; Palladium on carbon, extent of labeling: 10 wt. % loading (dry basis), matrix activated carbon, wet support, Degussa type E101 NE/W; Palladium on carbon, extent of labeling: 10 wt. % loading (dry basis), matrix carbon powder, wet support; Palladium on carbon, extent of labeling: 5 wt. % loading (dry basis), matrix activated carbon support; Palladium on carbon, extent of labeling: 5 wt. % loading (dry basis), matrix activated carbon, wet support, Degussa type E1002 U/W; Palladium on carbon, extent of labeling: 5 wt. % loading (dry basis), matrix activated carbon, wet support, Degussa type E1003 U/W; Palladium on carbon, extent of labeling: 5 wt. % loading (dry basis), matrix activated carbon, wet support, Degussa type E101 NO/W; Palladium on carbon, extent of labeling: 5 wt. % loading (dry basis), matrix carbon, wet support; Palladium on carbon, Vetec(TM) reagent grade, extent of labeling: 10 wt. % loading (dry basis), matrix activated carbon, wet support; Palladium on carbon, Vetec(TM) reagent grade, extent of labeling: 10 wt. % loading, matrix activated carbon support; Palladium on carbon, Vetec(TM) reagent grade, extent of labeling: 5 wt. % loading (dry basis), matrix activated carbon, wet support; Palladium on carbon, Vetec(TM) reagent grade, extent of labeling: 5 wt. % loading, matrix activated carbon support; Palladium single crystal disc, 10mm (0.39in) dia, 1-2mm (0.04-0.08in) thick, (111) orientation, +/-0.5 degrees; Palladium single crystal, 9-10mm (0.35-0.39in) dia, 50mm (2.0in) long, (100) orientation, +/-2 degrees; Palladium single crystal, 9-10mm (0.35-0.39in) dia, 50mm (2.0in) long, (110) orientation, +/-2 degrees; Palladium single crystal, 9-10mm (0.35-0.39in) dia, 50mm (2.0in) long, (111) orientation, +/-2 degrees; Palladium single crystal, 9-10mm (0.35-0.39in) dia, 50mm (2.0in) long, random orientation; Palladium, 10% on activated carbon powder, eggshell, unreduced, Type 394, nominally 50% water wet; Palladium, 10% on activated carbon powder, Type 87L, standard, reduced, nominally 50% water wet, S. A. 1100m 2/g; Palladium, 10% on activated carbon powder, Type 87L, standard, reduced, nominally 50% water wet, S. A. 900-1100m 2/g; Palladium, 10% on activated carbon, Pearlman (50-70% wetted powder) Evonik Noblyst? P1070 10% Pd; Palladium, 5% on activated carbon paste, Type 437, eggshell,unreduced, nominally 50% water wet; Palladium, 5% on activated carbon powder, standard, reduced, acidic catalyst, nominally 50% water wet; Palladium, 5% on activated carbon powder, Type A102023-5, standard, reduced, nominally 50% water wet; Palladium, 5% on activated carbon powder, Type A401102-5, eggshell unreduced, nominally 50% water wet; Palladium, extent of labeling: 5 wt. % loading (dry basis), matrix activated carbon, wet support, Degussa type E105CA/W; Palladium, foil, not light tested, 25x25mm, thickness 0.00075mm, permanent polyester support, 99.75%; Palladium, foil, not light tested, 25x25mm, thickness 0.001mm, permanent polyester support, 99.75%; Palladium, foil, not light tested, 50x50mm, thickness 0.00075mm, permanent polyester support, 99.75%; Palladium, foil, not light tested, 50x50mm, thickness 0.001mm, permanent polyester support, 99.75%; Palladium, microfoil, disks, 10mm, thinness 0.05mum, specific density 63.6mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 10mm, thinness 0.1mum, specific density 119.2mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 10mm, thinness 0.25mum, specific density 303.4mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 10mm, thinness 0.5mum, specific density 303.4mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 25mm, thinness 0.05mum, specific density 63.6mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 25mm, thinness 0.1mum, specific density 119.2mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 25mm, thinness 0.25mum, specific density 303.4mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 25mm, thinness 0.5mum, specific density 303.4mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 50mm, thinness 0.05mum, specific density 63.6mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 50mm, thinness 0.1mum, specific density 119.2mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, microfoil, disks, 50mm, thinness 0.25mum, specific density 303.4mug/cm2, permanent mylar 3.5mum support, 99.99%; Palladium, tube, 100mm, outside diameter 1.0mm, inside diameter 0.8mm, wall thickness 0.1mm, as drawn, 99.95%; Palladium, tube, 100mm, outside diameter 2.0mm, inside diameter 1.6mm, wall thickness 0.2mm, as drawn, 99.95%; Palladium, tube, 100mm, outside diameter 3.5mm, inside diameter 3mm, wall thickness 0.25mm, as drawn, 99.95%; Palladium, tube, 100mm, outside diameter 5.0mm, inside diameter 4.4mm, wall thickness 0.3mm, as drawn, 99.95%; Palladium, tube, 120mm, outside diameter 6mm, inside diameter 5mm, wall thickness 0.5mm, as drawn, 99.95%; Palladium, tube, 200mm, outside diameter 1.0mm, inside diameter 0.8mm, wall thickness 0.1mm, as drawn, 99.95%; Palladium, tube, 200mm, outside diameter 2.0mm, inside diameter 1.6mm, wall thickness 0.2mm, as drawn, 99.95%; Palladium, tube, 200mm, outside diameter 3.5mm, inside diameter 3mm, wall thickness 0.25mm, as drawn, 99.95%; Palladium, tube, 200mm, outside diameter 5.0mm, inside diameter 4.4mm, wall thickness 0.3mm, as drawn, 99.95%; Palladium, tube, 50mm, outside diameter 1.0mm, inside diameter 0.8mm, wall thickness 0.1mm, as drawn, 99.95%; Palladium, tube, 50mm, outside diameter 2.0mm, inside diameter 1.6mm, wall thickness 0.2mm, as drawn, 99.95%; Palladium, tube, 50mm, outside diameter 3.5mm, inside diameter 3mm, wall thickness 0.25mm, as drawn, 99.95%; Palladium, tube, 50mm, outside diameter 5.0mm, inside diameter 4.4mm, wall thickness 0.3mm, as drawn, 99.95%
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 = 76187
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-926896-2022-9-22-5:38:0 (download)
lumo-alpha.cube-926896-2022-9-22-5:38:0 (download)
density.cube-926896-2022-9-22-5:38:0 (download)
homo-alpha.cube-926896-2022-9-22-5:38:0 (download)
homo-beta.cube-926896-2022-9-22-5:38:0 (download)
image_resset: api/image_reset/76187
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 588.200000 seconds (0 days 0 hours 9 minutes 48 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76187
iupac = palladium quqrtet radical cation
mformula = Pd1
inchi = InChI=1S/Pd
inchikey = KDLHZDBZIXYQEI-UHFFFAOYSA-N
esmiles = [Pd] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} mult{4}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 1 4
energy = -36.120045 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 39.871 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 0.000 kcal/mol
Honig cavity dispersion = 0.000 kcal/mol
ASA solvent accesible surface area = 0.000 Angstrom2
ASA solvent accesible volume = 0.000 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 = 76187
iupac = palladium quqrtet radical cation
mformula = Pd1
InChI = InChI=1S/Pd
smiles = [Pd]
esmiles = [Pd] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} mult{4}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 1
mult = 4
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- -1.90 eV
-- -- -- - -2.49 eV
----------
----------
--- -- ---
--- -- ---LUMO= -7.62 eV
----------
HOMO= -13.04 eV++++++++++
---- ----LUMO= -16.72 eV
HOMO= -17.59 eV+++ ++ +++
+++ ++ +++
-19.76 eV++++ ++++
spin eig occ ---------------------------- alpha -13.04 1.00 alpha -18.74 1.00 alpha -18.74 1.00 alpha -18.74 1.00 alpha -19.76 1.00 alpha -19.76 1.00 alpha -2.49 0.00 alpha -2.53 0.00 alpha -2.54 0.00 alpha -2.55 0.00 alpha -3.54 0.00 alpha -7.61 0.00 alpha -7.61 0.00 alpha -7.62 0.00 beta -17.59 1.00 beta -17.59 1.00 beta -17.59 1.00 beta -1.90 0.00 beta -2.87 0.00 beta -6.37 0.00 beta -6.37 0.00 beta -6.37 0.00 beta -11.56 0.00 beta -16.72 0.00 beta -16.72 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 = -36.120045 (-22665.671 kcal/mol)
- original gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- original gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- original sol Free Energy = -36.136630 (-22676.078 kcal/mol)
- unadjusted DOS sol Free Energy = -36.136630 (-22676.078 kcal/mol)
- model DOS sol Free Energy = -36.136630 (-22676.078 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 = -36.120045 (-22665.671 kcal/mol)
- original gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- original gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- original sol Free Energy = -36.136630 (-22676.078 kcal/mol)
- unadjusted DOS sol Free Energy = -36.136630 (-22676.078 kcal/mol)
- model DOS sol Free Energy = -36.136630 (-22676.078 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 = -36.120045 (-22665.671 kcal/mol)
- original gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -36.117686 (-22664.190 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000064 ( 39.871 cal/mol-k,delta= 0.000)
- original gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -36.136630 (-22676.078 kcal/mol, delta= 0.000)
- original sol Free Energy = -36.136630 (-22676.078 kcal/mol)
- unadjusted DOS sol Free Energy = -36.136630 (-22676.078 kcal/mol)
- model DOS sol Free Energy = -36.136630 (-22676.078 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 = KDLHZDBZIXYQEI-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
16802 13.269 14.157 8.511 0.090 8.601 AB --> A + B "[Pd][Pd] --> 2 [Pd]"
16799 24.320 25.208 19.540 0.260 19.800 AB --> A + B "[Pd][Pd] xc{pbe} --> 2 [Pd] xc{pbe}"
1389 24.549 25.436 19.767 0.260 20.027 AB --> A + B "[Pd][Pd] xc{pbe} --> 2 [Pd] xc{pbe}"
1374 13.375 14.263 8.617 0.090 8.707 AB --> A + B "[Pd][Pd] --> 2 [Pd]"
1362 19.173 20.061 14.414 0.000 14.414 AB --> A + B "[Pd][Pd] theory{pspw4} --> 2 [Pd] theory{pspw4}"
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.