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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS2Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.76086782; Eh
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS4Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.76390579; Eh
thumbnail.jpeg19-Mar-2021NaFe-Dioxane_TS4-sodiation_intermediateMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3941.38643030; Eh
thumbnail.jpeg19-Mar-2021NaFe-3HMDS-I4Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.77404847; Eh
thumbnail.jpeg19-Mar-2021NaFe-3HMDS-I5Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.77786825; Eh
thumbnail.jpeg19-Mar-2021NaFe-Dioxane_TS10Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3941.34631050; Eh
thumbnail.jpeg19-Mar-2021NaFe-3HMDS-I3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.80595342; 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-2021Na-HMDSMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1035.53158828; 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
Results 31-40 of 177 (Search time: 0.001 seconds).