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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /Methyl_substituent_(R=Me) TS6-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.83977928; Eh | |||
 | 19-Jul-2017 | /Methyl_substituent_(R=Me) I7-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.85761942; 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 | /Methyl_substituent_(R=Me) I3-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.82212634; 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)/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) I11-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.85204465; Eh | |||
 | 19-Jul-2017 | /Hydrogen_substituent_(R=H) I4-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.48120589; Eh |
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