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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required8-Jun-2022/4x4 4x4-1LMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-1839.59608261; Eh
Login required8-Jun-2022/3x3 3x3-1LMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-1151.37962247; Eh
Login required8-Jun-2022/td_DFT 4x4-3L-ABAMu, MantingGaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XD; TD-FC6-31G(D,P) GEN-5518.9928939; Eh
Login required8-Jun-2022/td_DFT 4x4-4L-ABABMu, MantingGaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XD; TD-FC6-31G(D,P) GEN-7358.6949552; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCHbb_ts1Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2610.15230070; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR-product-scanCHb-tsMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2399.76488001; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs NaB_ts1Conf15-fix-tsMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2399.76373822; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR-product-scanCHb-ts2Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2399.77598208; Eh
thumbnail.jpeg16-Mar-2023/NaB-TMP-no-ansiole Na-PMDETA-TMP-B-NHscan-ts-disp-bMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2462.20568345; Eh
thumbnail.jpeg16-Mar-2023/NaB-TMP-no-ansiole NaB-sodiation_prod-XRDMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2053.13366594; Eh
Results 41-50 of 196 (Search time: 0.002 seconds).