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The id(s) for emsiles = [V] theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} are: 74956
Use id=% instead of esmiles to print other entries.
mformula = V1
iupac = vanadium cation
PubChem = 23990
PubChem LCSS = 23990
cas = 7440-62-2
synonyms = 7440-62-2; V; Vanadium; Vanadium, elemental; Vanadium dust; VANADIUM ION; Vanadium(1+); Vanadium(3+); Vanadium(III); Vanadium metallicum; Vanadium 5+; vanadium(5+); Vanadium(1+), ion; Vanadium, ion(3+); vanadium cation; vanadium atom; Vanadium, ion (V5+); UNII-00J9J9XKDE; 00J9J9XKDE; 22537-31-1; MFCD00011453; Vanadium Nanoparticles; 22541-77-1; V(3+); vanadio; Vanadium (fume or dust); Vanadium ion(5+); HSDB 1022; Vanadium, ion(V1+); EINECS 231-171-1; Vanadium powder; Vanadium foil; Vanadium slugs; Vanadium rod; Vanadium turnings; Vanadium, foil, thickness 0.01 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.0125 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.0125 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.015 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.015 mm, size 150 x 150 mm, purity 99.8%; Vanadium, foil, thickness 0.015 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, size 150 x 150 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, size 50 x 50 mm, purity 99.8%; Vanadium Nanorods; vanadium(0); vanadium (III); vanadium (V); Vanadium Nanoprisms; vanadium(I) cation; vanadium(V) cation; vanadium(1+) ion; vanadium(3+) ion; vanadium(5+) ion; vanadium (5+); Vanadium ion(3+); Vanadium (III) ion; vanadium(III) cation; vanadium ion (V5+); Chromium Nano Dispersion; Vanadium Nano Dispersion; EC 231-171-1; Ultra Thin Vanadium Nanofoil; Vanadium,isotope of mass 47; Vanadium powder, -325 mesh; DTXSID2040282; CHEBI:27698; CHEBI:33003; CHEBI:33005; CHEBI:35170; CHEBI:49948; DTXSID50896834; Vanadium Metal Organic Frameworks; Vanadium Turnings, 2.5cm (1.0in) & Down (Metals Basis); AMY22281; 9010AF; AKOS024438066; DB13971; Vanadium rod, 12.7mm (0.5in) dia; Vanadium wire, 1.0mm (0.04in) dia; Vanadium wire, 1.5mm (0.06in) dia; Vanadium wire, 2.0mm (0.08in) dia; Vanadium foil, 1.0mm (0.04in) thick; Vanadium rod, 6.35mm (0.25in) dia; Vanadium wire, 0.25mm (0.01in) dia; Vanadium, granular, 2-5 mm, >=99%; Q722; V(+); V(0); Vanadium foil, 0.25mm (0.01in) thick; Vanadium wire, 0.075mm (0.003in) dia; Vanadium wire, 0.127mm (0.005in) dia; V(5+); Vanadium foil, 0.075mm (0.003in) thick; Vanadium foil, 0.127mm (0.005in) thick; Vanadium pieces, 1.27cm (0.5in) & down; Vanadium, foil, thickness 1.0 mm, 99.7%; Bismuth Selenide (Bi2Se3) Sputtering Targets; Vanadium, turnings, 99.7% trace metals basis; Vanadium arc-cast pellet, 15.9mm (0.63in) dia; Vanadium plate, 3.2mm (0.13in) thick, annealed; Q27104738; Q27115176; Q27115179; Vanadium wire, 1.0mm (0.04in) dia, stress relieved; Vanadium, pieces, 1-3 mm, 99.9% trace metals basis; Vanadium slug, 11mm (0.43in) dia x 4mm (0.16in) thick; Vanadium, powder, -100 mesh, 99.9% trace metals basis; Vanadium, powder, -325 mesh, 99.5% trace metals basis; Vanadium, rod, diam. 6.2 mm, 99.7% trace metals basis; Vanadium, wire reel, 1m, diameter 0.25mm, hard, 99.8%; Vanadium, wire reel, 2m, diameter 0.25mm, hard, 99.8%; Vanadium, wire reel, 5m, diameter 0.25mm, hard, 99.8%; Vanadium, foil, thickness 0.25 mm, 99.7% trace metals basis; Vanadium, foil, thickness 0.5 mm, 99.7% trace metals basis; Vanadium, rod, 11 mm diameter, length 25 mm, purity 99.8%; Vanadium, rod, 11 mm diameter, length 50 mm, purity 99.8%; Vanadium, rod, 11 mm diameter, purity 99.8%, length 100 mm; Vanadium, rod, 5.0 mm diameter, length 50 mm, purity 99.8%; Vanadium, rod, 8.0 mm diameter, length 50 mm, purity 99.8%; Vanadium, wire reel, 0.2m, diameter 0.1mm, as drawn, 99.8%; Vanadium, wire reel, 0.2m, diameter 0.25mm, hard, 99.8%; Vanadium, wire reel, 0.2m, diameter 0.5mm, as drawn, 99.8%; Vanadium, wire reel, 0.5m, diameter 0.1mm, as drawn, 99.8%; Vanadium, wire reel, 0.5m, diameter 0.25mm, hard, 99.8%; Vanadium, wire reel, 0.5m, diameter 0.5mm, as drawn, 99.8%; Vanadium, wire reel, 1m, diameter 0.1mm, as drawn, 99.8%; Vanadium, wire reel, 1m, diameter 0.5mm, as drawn, 99.8%; Vanadium, wire reel, 2m, diameter 0.1mm, as drawn, 99.8%; Vanadium, wire reel, 2m, diameter 0.5mm, as drawn, 99.8%; Vanadium, wire reel, 5m, diameter 0.1mm, as drawn, 99.8%; Vanadium, wire reel, 5m, diameter 0.5mm, as drawn, 99.8%; Vanadium granules, 1-3mm (0.04-0.12in), Vacuum Deposition Grade; Vanadium slug, 6.35mm (0.25in) dia x 12.7mm (0.50in) length; Vanadium slug, 6.35mm (0.25in) dia x 6.35mm (0.25in) length; Vanadium, foil, diameter 6 mm, thickness 0.5 mm, purity 99.8%; Vanadium, foil, thickness 0.006 mm, 4 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.006 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.006 mm, diameter 8 mm, purity 99.8%; Vanadium, foil, thickness 0.007 mm, 4 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.007 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.007 mm, diameter 8 mm, purity 99.8%; Vanadium, foil, thickness 0.008 mm, 4 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.008 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.008 mm, diameter 8 mm, purity 99.8%; Vanadium, foil, thickness 0.01 mm, 10 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.01 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.01 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.01 mm, 8 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.01 mm, diameter 4 mm, purity 99.8%; Vanadium, foil, thickness 0.015 mm, 8 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.015 mm, diameter 4 mm, purity 99.8%; Vanadium, foil, thickness 0.015 mm, diameter 6 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, 10 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.02 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.02 mm, diameter 15 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, diameter 25 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, diameter 4 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, diameter 8 mm, purity 99.8%; Vanadium, foil, thickness 0.025 mm, 8 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.025 mm, diameter 4 mm, purity 99.8%; Vanadium, foil, thickness 0.025 mm, diameter 6 mm, purity 99.8%; Vanadium, foil, thickness 0.040 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.040 mm, 8 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.040 mm, diameter 4 mm, purity 99.8%; Vanadium, foil, thickness 0.127 mm, 99.7% trace metals basis; Vanadium, foil, thickness 0.25 mm, 10 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.25 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.25 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.25 mm, 8 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.25 mm, diameter 25 mm, purity 99.8%; Vanadium, foil, thickness 0.25 mm, diameter 4 mm, purity 99.8%; Vanadium, foil, thickness 0.5 mm, 10 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.5 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.5 mm, 25 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.5 mm, 50 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.5 mm, 8 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.5 mm, purity 99.8%, diameter 4 mm; Vanadium, foil, thickness 1.0 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 1.0 mm, 25 mm diameter, purity 99.8%; Vanadium, foil, thickness 1.0 mm, 4 mm diameter, purity 99.8%; Vanadium, foil, thickness 1.0 mm, 6 mm diameter, purity 99.8%; Vanadium, foil, thickness 1.0 mm, diameter 10 mm, purity 99.8%; Vanadium, foil, thickness 1.0 mm, diameter 50 mm, purity 99.8%; Vanadium, foil, thickness 1.0 mm, diameter 8 mm, purity 99.8%; Vanadium, lump, 10 mm max. lump size, weight 20 g, purity 99.6%; Vanadium, lump, 10 mm max. lump size, weight 50 g, purity 99.6%; Vanadium, lump, 4 mm max. lump size, weight 20 g, purity 99.6%; Vanadium, lump, 4 mm max. lump size, weight 50 g, purity 99.6%; Vanadium, lump, 50 mm max. lump size, weight 20 g, purity 99.6%; Vanadium, lump, 50 mm max. lump size, weight 50 g, purity 99.6%; Vanadium, rod, 1.2 mm diameter, length 100 mm, purity 99.8%; Vanadium, rod, 1.2 mm diameter, length 1000 mm, purity 99.8%; Vanadium, rod, 1.2 mm diameter, length 200 mm, purity 99.8%; Vanadium, rod, 1.2 mm diameter, length 500 mm, purity 99.8%; Vanadium, rod, 1.4 mm diameter, length 100 mm, purity 99.8%; Vanadium, rod, 1.4 mm diameter, length 200 mm, purity 99.8%; Vanadium, rod, 1.4 mm diameter, length 500 mm, purity 99.8%; Vanadium, rod, 2.0 mm diameter, length 100 mm, purity 99.8%; Vanadium, rod, 2.0 mm diameter, length 200 mm, purity 99.8%; Vanadium, rod, 2.0 mm diameter, length 500 mm, purity 99.8%; Vanadium, rod, 20.0 mm diameter, length 100 mm, purity 99.8%; Vanadium, rod, 20.0 mm diameter, length 25 mm, purity 99.8%; Vanadium, rod, 25.0 mm diameter, length 25 mm, purity 99.8%; Vanadium, rod, 25.0 mm diameter, length 50 mm, purity 99.8%; Vanadium, rod, 3.5 mm diameter, length 100 mm, purity 99.8%; Vanadium, rod, 3.5 mm diameter, length 200 mm, purity 99.8%; Vanadium, rod, 3.5 mm diameter, length 500 mm, purity 99.8%; Vanadium, rod, 5.0 mm diameter, length 100 mm, purity 99.8%; Vanadium, rod, 5.0 mm diameter, length 500 mm, purity 99.8%; Vanadium, rod, 8.0 mm diameter, length 100 mm, purity 99.8%; Vanadium, rod, 8.0 mm diameter, length 200 mm, purity 99.8%; Vanadium, rod, length 200 mm, 5.0 mm diameter, purity 99.8%; Vanadium, rod, length 50 mm, 20.0 mm diameter, purity 99.8%; Vanadium, wire reel, 1m, diameter 1.0mm, Stress relieved, 99.8%; Vanadium, wire reel, 2m, diameter 1.0mm, Stress relieved, 99.8%; Vanadium slug, 3.175mm (0.125in) dia x 3.175mm (0.125in) length; Vanadium slug, 3.175mm (0.125in) dia x 6.35mm (0.25in) length; Vanadium, foil, size 100 x 100 mm, thickness 0.007 mm, purity 99.8%; Vanadium, foil, thickness 0.001 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.001 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.002 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.002 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.003 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.003 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.004 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.004 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.005 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.005 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.005 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.006 mm, 10 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.006 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.006 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.006 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.006 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.007 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.007 mm, diameter 10 mm, purity 99.8%; Vanadium, foil, thickness 0.007 mm, purity 99.8%, size 25 x 25 mm; Vanadium, foil, thickness 0.007 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.008 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.008 mm, diameter 10 mm, purity 99.8%; Vanadium, foil, thickness 0.008 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.008 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.008 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.01 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.01 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.0125 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.0125 mm, 4 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.0125 mm, diameter 10 mm, purity 99.8%; Vanadium, foil, thickness 0.0125 mm, diameter 8 mm, purity 99.8%; Vanadium, foil, thickness 0.0125 mm, purity 99.8%, diameter 6 mm; Vanadium, foil, thickness 0.0125 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.015 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.015 mm, 25 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.015 mm, diameter 10 mm, purity 99.8%; Vanadium, foil, thickness 0.015 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.02 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.025 mm, 10 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.025 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.025 mm, 25 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.025 mm, 50 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.025 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.025 mm, size 150 x 150 mm, purity 99.8%; Vanadium, foil, thickness 0.025 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.025 mm, size 300 x 300 mm, purity 99.8%; Vanadium, foil, thickness 0.025 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.040 mm, 15 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.040 mm, 25 mm diameter, purity 99.8%; Vanadium, foil, thickness 0.040 mm, diameter 10 mm, purity 99.8%; Vanadium, foil, thickness 0.040 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.040 mm, size 150 x 150 mm, purity 99.8%; Vanadium, foil, thickness 0.040 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.040 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.125 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.125 mm, size 35 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.125 mm, size 35 x 200 mm, purity 99.8%; Vanadium, foil, thickness 0.125 mm, size 35 x 500 mm, purity 99.8%; Vanadium, foil, thickness 0.125 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.25 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.25 mm, size 150 x 150 mm, purity 99.8%; Vanadium, foil, thickness 0.25 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.25 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 0.5 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 0.5 mm, size 150 x 150 mm, purity 99.8%; Vanadium, foil, thickness 0.5 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 0.5 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 1.0 mm, purity 99.8%, size 50 x 50 mm; Vanadium, foil, thickness 1.0 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 1.0 mm, size 150 x 150 mm, purity 99.8%; Vanadium, foil, thickness 1.0 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 2.0 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 2.0 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 2.0 mm, size 50 x 50 mm, purity 99.8%; Vanadium, foil, thickness 3.15 mm, size 100 x 100 mm, purity 99.8%; Vanadium, foil, thickness 3.15 mm, size 25 x 25 mm, purity 99.8%; Vanadium, foil, thickness 3.15 mm, size 50 x 50 mm, purity 99.8%; Vanadium, lump, 50 mm max. lump size, weight 100 g, purity 99.6%; Vanadium, lump, 50 mm max. lump size, weight 200 g, purity 99.6%; Vanadium, wire reel, 0.2m, diameter 1.0mm, Stress relieved, 99.8%; Vanadium, wire reel, 0.5m, diameter 1.0mm, Stress relieved, 99.8%; Vanadium, powder, 45 max. part. size (micron), weight 50 g, purity 99.7+%; Vanadium, powder, max. particle size 45 micron, weight 100 g, purity 99.7+%; Vanadium, powder, max. particle size 45 micron, weight 20 g, purity 99.7+%; V5+; Vanadium atomic spectroscopy standard concentrate 1.00 g V, 1.00 g/L, for 1L standard solution, analytical standard; Vanadium single crystal disc, 10mm (0.39in) dia, 1-3mm (0.04-0.1in) thick, (100) orientation, +/-0.5 degrees; Vanadium single crystal disc, 10mm (0.39in) dia, 1-3mm (0.04-0.1in) thick, (110) orientation, +/-0.5 degrees; Vanadium single crystal disc, 10mm (0.39in) dia, 1-3mm (0.04-0.1in) thick, (111) orientation, +/-0.5 degrees; Vanadium single crystal, 11-12mm (0.43-0.47in) dia, 100mm (3.9in) long, (100) orientation, +/-2 degrees; Vanadium single crystal, 11-12mm (0.43-0.47in) dia, 100mm (3.9in) long, (110) orientation, +/-2 degrees; Vanadium single crystal, 11-12mm (0.43-0.47in) dia, 100mm (3.9in) long, (111) orientation, +/-2 degrees; Vanadium single crystal, 11-12mm (0.43-0.47in) dia, 100mm (3.9in) long, random orientation; Vanadium, microfoil, disks, 10mm, thinness 0.1mum, specific density 60.8mug/cm2, permanent mylar 3.5mum support, 99.8+%; Vanadium, microfoil, disks, 10mm, thinness 0.25mum, specific density 140.4mug/cm2, permanent mylar 3.5mum support, 99.8+%; Vanadium, microfoil, disks, 10mm, thinness 1.0mum, specific density 611mug/cm2, permanent mylar 3.5mum support, 99.8+%; Vanadium, microfoil, disks, 25mm, thinness 0.1mum, specific density 60.8mug/cm2, permanent mylar 3.5mum support, 99.8+%; Vanadium, microfoil, disks, 25mm, thinness 0.25mum, specific density 140.4mug/cm2, permanent mylar 3.5mum support, 99.8+%; Vanadium, microfoil, disks, 25mm, thinness 1.0mum, specific density 611mug/cm2, permanent mylar 3.5mum support, 99.8+%
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 = 74956
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-264432-2022-5-13-15:6:31 (download)
lumo-restricted.cube-264432-2022-5-13-15:6:31 (download)
mo_orbital_tifany-163714.out00-474558-2022-8-3-8:48:40 (download)
image_resset: api/image_reset/74956
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 501.800000 seconds (0 days 0 hours 8 minutes 21 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 74956
iupac = vanadium cation
mformula = V1
inchi = InChI=1S/V
inchikey = LEONUFNNVUYDNQ-UHFFFAOYSA-N
esmiles = [V] theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ}
calculation_type = ovc
theory = dft
xc = pbe0
basis = unknown
charge,mult = 1 1
energy = -943.366424 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 37.691 cal/mol-K
solvation energy = -74.400 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 = 74956
iupac = vanadium cation
mformula = V1
InChI = InChI=1S/V
smiles = [V]
esmiles = [V] theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ}
theory = dft
xc = pbe0
basis = unknown
charge = 1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 48.72 eV
6 - - - -
-- -- -- -
6 - - - -
6 - - - -
--- -- ---
----------
--- -- ---
---- ----
7 - - - -
-- -- -- -
--- -- ---
--- -- ---
--- -- ---
6 - - - -
--- -- ---
7 - - - -
---------- LUMO= -2.28 eV
HOMO= -4.46 eV ++++ ++++
spin eig occ ---------------------------- restricted -43.80 2.00 restricted -43.80 2.00 restricted -43.80 2.00 restricted -4.46 2.00 restricted -4.46 2.00 restricted -2.28 0.00 restricted -0.43 0.00 restricted -0.43 0.00 restricted -0.43 0.00 restricted 0.13 0.00 restricted 0.13 0.00 restricted 0.13 0.00 restricted 0.36 0.00 restricted 1.18 0.00 restricted 1.18 0.00 restricted 1.18 0.00 restricted 1.56 0.00 restricted 1.56 0.00 restricted 1.69 0.00 restricted 1.69 0.00 restricted 1.69 0.00 restricted 1.77 0.00 restricted 4.18 0.00 restricted 4.18 0.00 restricted 4.18 0.00 restricted 5.12 0.00 restricted 5.64 0.00 restricted 5.64 0.00 restricted 6.04 0.00 restricted 6.04 0.00 restricted 6.04 0.00 restricted 10.94 0.00 restricted 11.24 0.00 restricted 11.24 0.00 restricted 11.24 0.00 restricted 11.82 0.00 restricted 11.82 0.00 restricted 11.82 0.00 restricted 11.96 0.00 restricted 11.96 0.00 restricted 11.96 0.00 restricted 12.28 0.00 restricted 16.41 0.00 restricted 16.41 0.00 restricted 16.96 0.00 restricted 16.96 0.00 restricted 16.96 0.00 restricted 22.20 0.00 restricted 23.48 0.00 restricted 23.48 0.00 restricted 23.48 0.00 restricted 37.87 0.00 restricted 37.87 0.00 restricted 37.87 0.00 restricted 38.10 0.00 restricted 38.10 0.00 restricted 38.10 0.00 restricted 38.59 0.00 restricted 38.59 0.00 restricted 38.59 0.00 restricted 39.14 0.00 restricted 39.14 0.00 restricted 39.14 0.00 restricted 44.89 0.00 restricted 44.92 0.00 restricted 44.92 0.00 restricted 44.92 0.00 restricted 45.01 0.00 restricted 45.10 0.00 restricted 45.10 0.00 restricted 45.37 0.00 restricted 45.37 0.00 restricted 45.37 0.00 restricted 48.72 0.00 restricted 48.72 0.00 restricted 48.72 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 = -943.366424 (-591971.364 kcal/mol)
- original gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- original gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- original sol Free Energy = -943.500537 (-592055.521 kcal/mol)
- unadjusted DOS sol Free Energy = -943.500537 (-592055.521 kcal/mol)
- model DOS sol Free Energy = -943.500537 (-592055.521 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 = -943.366424 (-591971.364 kcal/mol)
- original gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- original gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- original sol Free Energy = -943.500537 (-592055.521 kcal/mol)
- unadjusted DOS sol Free Energy = -943.500537 (-592055.521 kcal/mol)
- model DOS sol Free Energy = -943.500537 (-592055.521 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 = -943.366424 (-591971.364 kcal/mol)
- original gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -943.364065 (-591969.883 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000060 ( 37.691 cal/mol-k,delta= 0.000)
- original gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -943.381973 (-591981.121 kcal/mol, delta= 0.000)
- original sol Free Energy = -943.500537 (-592055.521 kcal/mol)
- unadjusted DOS sol Free Energy = -943.500537 (-592055.521 kcal/mol)
- model DOS sol Free Energy = -943.500537 (-592055.521 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 = LEONUFNNVUYDNQ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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.