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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 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 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 TS0-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.20685401; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations TS1-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.24857073; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations 3I0ad-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.21354874; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS1-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-31G(d) | -2194.48395042; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP1-SP-Me MECP-t-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.24714256; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP2-SP-Me MECP2-t-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25926275; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I0ad-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.87027189; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I1-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92251890; Eh |
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