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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021Na2-2TMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1141.54905429; Eh
thumbnail.jpeg19-Mar-2021Na3-3TMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1712.36452420; Eh
thumbnail.jpeg19-Mar-2021Na-TMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-570.732786327; Eh
thumbnail.jpeg19-Mar-2021NaFe-1TMP-partial-diss_TS2Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2712.20041211; Eh
thumbnail.jpeg19-Mar-2021NaFe-1TMP-partial-diss_TS1Mu, MantingGaussian; 09; ES64L-G09RevE.01Single point StructureUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2712.22227836; Eh
thumbnail.jpeg19-Mar-2021NaFe-1TMP_TS3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2712.21222951; Eh
thumbnail.jpeg19-Mar-2021NaFe-2HMDS-benzyl-no-DonorMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2303.18120941; Eh
thumbnail.jpeg19-Mar-2021Na2Fe2-benzyl-2TMP+3HMDSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-4279.19509881; Eh
thumbnail.jpeg19-Mar-2021Na2Fe2-2TMP+2TMP-2HMDSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3951.99995671; Eh
thumbnail.jpeg19-Mar-2021NaFe-3TMP-no-DonorMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1511.18463560; Eh
Results 81-90 of 117 (Search time: 0.002 seconds).