Browsing by Author Mudarra, Ángel Luís
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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) TS9-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.51875261; 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 | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I8-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93742070; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I10-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.94597321; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I11-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.96091337; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I12-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2195.01606728; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I2-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93039896; 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 | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I3-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92067893; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I4-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91729838; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I5-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92110993; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I6-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.95559824; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I7-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.96206539; 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 TS0-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.86914256; Eh | ||||
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 TS2-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91200510; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS3-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91422694; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS4-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91866430; Eh |