Browsing by Author Mudarra, Ángel Luís
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| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS5-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92077311; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS6-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.94234217; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS7-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91232711; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS8-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.94386176; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS9-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.95368926; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-s-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92135467; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-t-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92153720; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP2-SP-H MECP2-s-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92389742; Eh | ||
 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP2-SP-H MECP2-t-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93016188; Eh | ||
 | I-nega | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD | -11.5726270541; Eh | ||
 | I1-Ag | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -822.226609320; Eh | ||
 | I1-Ag-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -822.160623223; Eh | ||
 | I1-Au | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -811.011314609; Eh | ||
 | I1-Au-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -810.946051184; Eh | ||
 | I1-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -872.633539905; Eh | ||
 | I1-Cu-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -872.562424067; Eh | ||
 | I1-ionpair-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -1086.73697061; Eh | ||
 | I11-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UM06 | SDD; 6-31+G(d,p) | -872.449143083; Eh | ||
 | I12-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UM06 | SDD; 6-31+G(d,p) | -546.333606506; Eh | ||
 | I12-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-31G(d) | -2233.91009738; Eh |