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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jul-2017 | MECP1t-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-31G(d) | -2194.48471880; Eh | |||
 | 20-Jul-2017 | MECP1s-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80060063; Eh | |||
 | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS7-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91232711; Eh | |||
 | 19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations TS7-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25492151; Eh | |||
 | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I9-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93834582; 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 | |||
 | 20-Jul-2017 | MECP2t-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-31G(d) | -2233.80620109; Eh | |||
 | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-s-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92135467; 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 I3-2-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91614193; Eh |
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