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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I12-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.36054235; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I10-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.28609846; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I3-2-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.26320274; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I11-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.29684717; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I7-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.30356234; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I6-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.29796329; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I4-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25993101; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations TS7-2-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25613556; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations TS8-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.28445259; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations TS2-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25473462; Eh |
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