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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_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-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-partial-diss_TS3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2712.19370946; 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-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-2021Na2Fe2-1TMP+2TMP-3HMDSMu, MantingGaussian; 09; ES64L-G09RevE.01Single point Structure-LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D)-4494.82088898; 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-2021NaFe-anisole-brTMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2787.47640951; Eh
Results 41-50 of 501 (Search time: 0.001 seconds).