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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-May-2019b3lyp-Mn-12-doublewaterCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.00402273; Eh
Login required3-May-2019b3lyp-Mn-12-doublewater-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1996.00402273; Eh
Login required3-May-2019TPSSH-Mn-12-doublewaterminuselectronCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1995.79047968; Eh
Login required3-May-2019b3lyp-Co-16-H2O-IICraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1765.70468173; Eh
Login required3-May-2019b3lyp-Ru-2-H2O-III-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1877.59152185; Eh
thumbnail.jpeg10-Aug-2020Fe_N-PCo3-Eoh-b3lyp-hs-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7735.70643949; Eh
thumbnail.jpeg10-Aug-2020Ni_N-PCo3-Eooh-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7856.63374354; Eh
thumbnail.jpeg10-Aug-2020Ni_N-PCo3-Evac-b3lyp-hs-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7705.74379469; Eh
thumbnail.jpeg10-Aug-2020Ni_N-PCo3-Eooh-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7856.63374354; Eh
thumbnail.jpeg10-Aug-2020Ni_N-PCo3-Eoh-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7781.50034645; Eh
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