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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Jul-2019/dispersion/Ru_2/ooh dispersion_Ru-2-OOH-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1952.4561609; Eh
Login required1-Jul-2019/dispersion/Ru_7/Eo5 dispersion_Ru-7-O5Craig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1784.2187737; Eh
thumbnail.jpeg5-May-2020/TS/1Fe/ts_search 1Fe_O_othersite_ts-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15389242; Eh
thumbnail.jpeg5-May-2020/TS/1Fe_E_NO2 1Fe_E-NO2_ts_other_siteCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.65514188; Eh
thumbnail.jpeg5-May-2020/TS/1Fe_E_NO2 1Fe_O_othersite_ts_E-NO2Craig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.65353748; Eh
thumbnail.jpeg5-May-2020/TS/1Fe/ts_search 1Fe_O_othersite_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.15389242; Eh
thumbnail.jpeg5-May-2020/TS/1Fe_E_NO2 1Fe_E-NO2-O_tsCraig, MichaelGaussian; 09; EM64L-G09RevA.02Geometry optimization TSUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.66132526; Eh
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/TS/1Fe 1Fe_O_othersiteCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point Structure-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-1041.22268656; Eh
Results 221-230 of 432 (Search time: 0.001 seconds).