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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) TS5-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80489734; Eh | |||
 | 19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations 3I8-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.26974643; Eh | |||
 | 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 3I1-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.24800411; 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 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 TS0-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.20685401; Eh |
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