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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021NaFe-2TMP-partial-diss_TS3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2247.45079400; Eh
thumbnail.jpeg19-Mar-2021NaFe-brTMP-tTMP-no-DonorMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1975.99298756; Eh
thumbnail.jpeg19-Mar-2021NaFe-Tol-I4Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1782.66837189; Eh
thumbnail.jpeg19-Mar-2021NaFe-Tol-I3Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1782.66842005; Eh
thumbnail.jpeg19-Mar-2021NaFe-Tol-TSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1782.65185026; Eh
thumbnail.jpeg19-Mar-2021Na2-PMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2540.71005946; Eh
thumbnail.jpeg19-Mar-2021Na2-I2Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3414.59398721; Eh
thumbnail.jpeg19-Mar-2021Na2-TSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3414.57637927; Eh
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS4-sodiation_intermedaiteMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.79055578; Eh
thumbnail.jpeg19-Mar-2021NaFe-no-Donor_TS9Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3633.72687325; Eh
Results 61-70 of 117 (Search time: 0.001 seconds).

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