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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021NaFe-1TMP-Toluene_TS4Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2983.72672598; Eh
thumbnail.jpeg19-Mar-2021NaFe-1TMP-Toluene_TS2Mu, MantingGaussian; 09; ES64L-G09RevE.01Single point StructureUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2983.73262462; Eh
thumbnail.jpeg19-Mar-2021NaFe-1TMP-Toluene_TS3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2983.73432065; Eh
thumbnail.jpeg19-Mar-2021NaFe-1TMP-Toluene_TS1Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2983.73767929; Eh
thumbnail.jpeg19-Mar-2021NaFe-2TMP-partial-diss_TS14Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2247.38158979; Eh
thumbnail.jpeg19-Mar-2021NaFe-2TMP-partial-diss_TS13Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2247.39899329; Eh
thumbnail.jpeg19-Mar-2021NaFe-Anisole-I3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1857.85644953; Eh
thumbnail.jpeg19-Mar-2021NaFe-2TMP_TS1Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2247.44572280; Eh
thumbnail.jpeg19-Mar-2021NaFe-2TMP_TS3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2247.43074603; Eh
thumbnail.jpeg19-Mar-2021NaFe-2TMP_TS2Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2247.42608304; Eh
Results 11-20 of 103 (Search time: 0.001 seconds).