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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required8-Jun-2022/td-DFT 4x4-3L-3x3-ABAMu, MantingGaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XD; TD-FC6-31G(D,P) GEN-4142.5102036; 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
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.jpeg21-Dec-2021azaconazole_CONF10_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3441802; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF11_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3443458; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF13_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3443652; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF1_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3446555; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF14_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3443518; Eh
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