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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS1-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92039597; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP2-SP-H MECP2-t-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93016188; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-t-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92153720; Eh | ||||
20-Jul-2017 | 3I1-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2233.80191973; Eh | ||||
20-Jul-2017 | MECP2t-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-31G(d) | -2194.48631374; 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 | ||||
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 | MECP1t-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-31G(d) | -2233.80057246; Eh |
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