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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020/TS/1Fe 1Fe_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15412515; Eh
thumbnail.jpeg5-May-2020/TS/1Fe 1Fe_O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15865343; Eh
thumbnail.jpeg5-May-2020/2Fe/E_h2o_h2o_iii 2Fe_H2O-III-HS-f_3e-1-f_6e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1274.02998504; Eh
thumbnail.jpeg5-May-2020/2Fe/E_o_oh_v 2Fe_Eo5-conc_rerunCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1272.29266690; Eh
thumbnail.jpeg5-May-2020/3Fe/E_oh_h2o_iii/LS 3Fe_OH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1272.37361424; Eh
thumbnail.jpeg5-May-2020/2Fe/E_h2o_h2o_ii 2Fe_H2O-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1274.21674651; Eh
thumbnail.jpeg5-May-2020/3Fe/E_o_h2o_iv/LS 3Fe_O-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1271.73071742; Eh
thumbnail.jpeg5-May-2020/3Fe/E_o_h2o_iv/HS 3Fe_O-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1271.71819974; Eh
thumbnail.jpeg5-May-2020/3Fe/E_o_h2o_v 3Fe_O5-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1271.49228288; Eh
thumbnail.jpeg5-May-2020/2Fe/Eoh_oh/LS 2Fe_Eoh-oh-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1272.94166821; Eh
Results 191-200 of 368 (Search time: 0.002 seconds).