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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = [Pd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{Def2-TZVP} are: 78304
Use id=% instead of esmiles to print other entries.
mformula = Pd1
iupac = palladium
PubChem = 23938
PubChem LCSS = 23938
cas = 7440-05-3
synonyms = 7440-05-3; Palladium; Pd; Palladium Black; Palladium on carbon; paladio; Palladium, element; Palladium powder; Palladium element; 46Pd; Palladium on barium sulfate; Palladium on calcium carbonate; Palladex 600; Palladium on alumina; Palladium, elemental; 5TWQ1V240M; CHEBI:33363; Pd/C; HSDB 6768; METALLIC PALLADIUM; EINECS 231-115-6; PALLADIUM METALLICUM; UNII-5TWQ1V240M; Palladium on barium carbonate; Palladium 10% on Carbon (wetted with ca. 55% Water); Palladium sponge; Palladium on strontium carbonate; DTXSID4064680; Palladium granules; MFCD00011167; MFCD03457879; Palladium 5% on Carbon (wetted with ca. 55% Water); Palladium Standard: Pd @ 1000 microg/mL in 20% HCl; Palladium Standard: Pd @ 1000 microg/mL in 5% HNO3; Palladium Standard: Pd @ 10000 microg/mL in 20% HCl; Palladium AA Standard: Pd @ 1000 microg/mL in 20% HCl; Palladium Standard: Pd @ 10000 microg/mL in 10% HNO3; Palladium Nitrate GFAA Matrix Modifier: 1% Pd in 10% HNO3; MFCD03427452; MFCD03613602; MFCD03613603; MFCD03613604; MFCD03613605; Sulfur-Free Barium Concentrate: Ba @ approx. 7 wt% in Hydrocarbons; Palladium wire, 1.0mm (0.04in) dia; Palladium foil, 0.5mm (0.02in) thick; Palladium wire, 0.25mm (0.01in) dia; Palladium foil, 0.25mm (0.01in) thick; palladiumblack; hydridopalladium; palladium-black; Palladium foil; Palladium wire; palladium/carbon; palladium/silica; palladiumcharcoal; palladium/alumina; Pd on charcoal; Pd on alumina; Pd on carbon; palladium charcoal; palladium-charcoal; palladium/charcoal; palladium /carbon; palladium/ carbon; palladium(0); Palladium Nanorods; palladium on cabon; palladiumon alumina; palladium (0); palladium-on carbon; palladium-on-carbon; palladium-on-silica; palladium/char coal; palladiumon charcoal; Palladium Nanoprisms; palladium-on-alumina; palladium- on-carbon; paliadium-on-charcoal; Palladium Metal Foil; palladium on charcoal; palladium on-charcoal; Palladium shot, 3N; palladium-on charcoal; Palladium on car-bon; Pd on barium sulfate; Precipitated palladium; PALLADIUM 5% ON BARIUM SULFATE; Palladium powder, 5N; palladium- on-charcoal; palladium/barium sulfate; Palladium rod, 3N5+; palladium -on- charcoal; PALLADIUM [MI]; PALLADIUM [HSDB]; PALLADIUM [INCI]; Palladium Nano Dispersion; palladium on bariumsulfate; palladium/barium carbonate; Palladium, 10% on carbon, Type 487, dry; palladium/calcium carbonate; Epitope ID:114072; palladium on charcoal paste; PALLADIUM [WHO-DD]; sulfided palladium on carbon; Palladium, 10% on Silica; Palladium, Powder 200 Mesh; Ultra Thin Palladium Nanofoil; 10% Palladium on carbon wet; Palladium powder, -200 mesh; Palladium, 5% on carbon, dry; DTXCID2047644; Palladium 10% on carbon powder; HSDB 7330; AMY1852; KDLHZDBZIXYQEI-UHFFFAOYSA-N; Palladium 5% on Barium Carbonate; Palladium, 10% on barium sulfate; Palladium 5% on carbon dry powder; PALLADIUM METALLICUM [HPUS]; BCP01442; MFCD06798745; Palladium 10% on Carbon, dry basis; Palladium sponge, -100+325 mesh; AKOS005259069; Palladium on calcium carbonate (10%); Palladium, 0.5% on alumina, reduced; Palladium, 5% on 3mm alumina pellets; CS-O-14011; Palladium powder, -22 mesh, Premion?; 10% palladium on carbon (50% water); Palladium wire, 0.5mm (0.02in) dia; BP-11458; Gallium(III) Chloride Anhydrous (GaCl3); Palladium black, Vetec(TM) reagent grade; Palladium foil, 1.0mm (0.04in) thick; Palladium, 1% on alumina powder, reduced; Carbonic acid, calcium lead palladium salt; 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; LS-101165; Palladium black, surface area 40-60 m2/g; Palladium on barium sulfate, 10% Pd basis; CS-0017899; FT-0627865; FT-0651504; P1490; P1491; P1701; P1702; P1703; P1785; P2238; Palladium black, 99.99% trace metals grade; Palladium wire, 0.127mm (0.005in) dia; Palladium, 5% on carbon powder, Type 490; Q1089; Palladium foil, 0.025mm (0.001in) thick; Palladium, 0.5% on 2-4 mm alumina spheres; Palladium, sponge, 99.9% trace metals basis; Palladium, 5% on alumina, reduced, dry powder; Palladium, 5% on gamma alumina powder, reduced; Palladium-Pd @ 1000 microg/mL in 20% HCl; Palladium-Pd @ 1000 microg/mL in 5% HNO3; 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 wire, 0.203mm (0.008in) dia, hard; Palladium wire, 0.25mm (0.01in) dia, Premion?; Palladium wire, 0.5mm (0.02in) dia, Premion?; Palladium, 5% on barium sulfate powder, unreduced; Palladium, 5% on calcium carbonate, lead poisoned; Palladium foil, 1.0mm (0.04in) thick, Premion?; Palladium on carbon 10%, wet, contains 67% water; Palladium wire, 0.4mm (0.0159in) dia, annealed; 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%; Palladium wire, 0.1mm (0.004in) dia, Premion(R); Palladium wire, 0.406mm (0.016in) dia, as drawn; P123456000; Palladium 5% on Calcium Carbonate (poisoned with Lead); Palladium, powder, <75 mum, 99.9% trace metals basis; Palladium Nanoparticles Dispersion (Pd, Purity: 99.99%); 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; Lindlar Catalyst 5% on Calcium Carbonate (poisoned with Lead); 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, 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 Hollow Cathode Lamp: 1.5" Diameter, 2-pin, Non-Coded; Palladium Hollow Cathode Lamp: 2.0" Diameter, 4-pin, Cableless; Palladium Hollow Cathode Lamp: 2.0" Diameter, 9-pin, Non-Coded; 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 6.35mm (0.25in) length; Palladium, 0.5% on 3.18mm (0.125in) alumina pellets, reduced; 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, 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 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 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, 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 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 carbon, extent of labeling: 10 wt. % loading, matrix carbon, dry 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, 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, 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 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 carbon powder, wet support; Palladium on carbon, extent of labeling: 5 wt. % loading (dry basis), matrix carbon, wet 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 10R394, nominally 50% water wet; 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 = 78304
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-441875-2023-9-4-3:37:51 (download)
lumo-restricted.cube-441875-2023-9-4-3:37:51 (download)
dft-pbe-179015.cosmo.xyz-441875-2023-9-4-3:37:51 (download)
mo_orbital_nwchemarrows-2023-9-24-1-51-179595.out-351301-2023-9-24-2:37:2 (download)
image_resset: api/image_reset/78304
Calculation performed by Eric Bylaska - arrow12.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 60.700000 seconds (0 days 0 hours 1 minutes 0 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78304
iupac = palladium
mformula = Pd1
inchi = InChI=1S/Pd
inchikey = KDLHZDBZIXYQEI-UHFFFAOYSA-N
esmiles = [Pd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{Def2-TZVP}
calculation_type = ovc
theory = dft
xc = pbe
basis = unknown
charge,mult = 0 1
energy = -127.880704 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 39.871 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = COSMO
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 = 78304
iupac = palladium
mformula = Pd1
InChI = InChI=1S/Pd
smiles = [Pd]
esmiles = [Pd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{Def2-TZVP}
theory = dft
xc = pbe
basis = unknown
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
7 - - - - 64.80 eV
- - - - --
----------
--- -- ---
- - - - --
--- -- ---
----------
--- -- ---
HOMO= -3.65 eV 6 * * * * LUMO= -3.17 eV
spin eig occ ---------------------------- restricted -51.90 2.00 restricted -51.90 2.00 restricted -51.90 2.00 restricted -3.65 2.00 restricted -3.65 2.00 restricted -3.65 2.00 restricted -3.65 2.00 restricted -3.65 2.00 restricted -3.17 0.00 restricted 0.10 0.00 restricted 0.10 0.00 restricted 0.10 0.00 restricted 3.16 0.00 restricted 5.17 0.00 restricted 5.17 0.00 restricted 5.17 0.00 restricted 10.44 0.00 restricted 10.44 0.00 restricted 10.44 0.00 restricted 10.44 0.00 restricted 10.44 0.00 restricted 39.25 0.00 restricted 39.25 0.00 restricted 39.25 0.00 restricted 48.60 0.00 restricted 50.35 0.00 restricted 50.35 0.00 restricted 50.35 0.00 restricted 50.35 0.00 restricted 50.35 0.00 restricted 64.80 0.00 restricted 64.80 0.00 restricted 64.80 0.00 restricted 64.80 0.00 restricted 64.80 0.00 restricted 64.80 0.00 restricted 64.80 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 = -127.880704 (-80246.353 kcal/mol)
- original gas Enthalpy = -127.878345 (-80244.873 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -127.878345 (-80244.873 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -127.878345 (-80244.873 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 = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- original sol Free Energy = -127.897289 (-80256.760 kcal/mol)
- unadjusted DOS sol Free Energy = -127.897289 (-80256.760 kcal/mol)
- model DOS sol Free Energy = -127.897289 (-80256.760 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 = -127.880704 (-80246.353 kcal/mol)
- original gas Enthalpy = -127.878345 (-80244.873 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -127.878345 (-80244.873 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -127.878345 (-80244.873 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 = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- original sol Free Energy = -127.897289 (-80256.760 kcal/mol)
- unadjusted DOS sol Free Energy = -127.897289 (-80256.760 kcal/mol)
- model DOS sol Free Energy = -127.897289 (-80256.760 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 = -127.880704 (-80246.353 kcal/mol)
- original gas Enthalpy = -127.878345 (-80244.873 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -127.878345 (-80244.873 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -127.878345 (-80244.873 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 = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -127.897289 (-80256.760 kcal/mol, delta= 0.000)
- original sol Free Energy = -127.897289 (-80256.760 kcal/mol)
- unadjusted DOS sol Free Energy = -127.897289 (-80256.760 kcal/mol)
- model DOS sol Free Energy = -127.897289 (-80256.760 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.