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Showing results 1 to 20 of 111  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Dec-20231-2-3S_5CN_10X_B12I7SCN_1-_RKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-2874.61098713; Eh
Login required13-Dec-20231-2S_3CN_B12I9SCN_1-_RKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3470.37086678; Eh
Login required13-Dec-20231-2S_3CN_B12I9SCN_2-Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-3470.43691453; Eh
Login required13-Dec-20231S_2CN-B12I10SCN_1-Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3768.24509713; Eh
Login required13-Dec-20231S_2CN-B12I10SCN_2-_RKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-3768.32223823; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs BR3+ansiolebb-scan2-ts2Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1717.08800478; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs BR4-anisole-fix2-ts2Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2063.17732218; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR-2nd_int1-scanCHb_tsMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2746.42721354; 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 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/Anisole-alternative-TSs Na-anisol-BR-product-solv_scanCHb_ts1bMu, MantingGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2746.42525369; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts1Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2746.41919640; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts2Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2746.41919601; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix4bb-tsMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2746.41909197; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW2_fix-tsMu, MantingGaussian; 16; ES64L-G16RevC.01Single point StructureUwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2225.4716421; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-anisol-BR2-second-product_scanbackCHb-sBCbb-ts1Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2297.30121333; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-CH2SiMe3-anisol_NEW-scanb_ts2Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1478.37866410; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-CH2SiMe3-anisol_NEW-scanb_ts3Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1478.37871791; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na-PMDETA_CH2SiMe3-anisole_TS2bMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1478.38963365; Eh
thumbnail.jpeg16-Mar-2023/Anisole-alternative-TSs Na2-PMDETAdiss-SiMe3b_scanCH2_ts1Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2610.13049213; Eh
Showing results 1 to 20 of 111  next >