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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021NaFe-anisole-2brTMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2322.67064525; Eh
thumbnail.jpeg19-Mar-2021Fe-anisole-TMP-HMDSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1751.86602443; Eh
thumbnail.jpeg19-Mar-2021NaFe-anisole-3TMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1857.87672365; Eh
thumbnail.jpeg19-Mar-2021Fe-anisole-2TMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1287.07432208; Eh
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS8Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.76113350; Eh
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS7Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.76113362; Eh
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS6Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.76606670; Eh
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS5Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.76388671; 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
Results 21-30 of 103 (Search time: 0.001 seconds).