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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF11_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9160567; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF21_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9137043; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF30_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9137042; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF14_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9161471; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF22_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9137043; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF3_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9161585; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF10_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9160406; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF2_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9161474; Eh
thumbnail.jpeg17-Dec-2021triticonazole_Z_CONF1_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1359.9161471; Eh
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