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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | TpBr3CuNH_Si_t_v4_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8838146; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v5_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.888909; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 9t | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2095.6564244; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction TS1-2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2095.6499501; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 9oss | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2095.6567302; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 10 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1341.3020064; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1655.9144966; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v6_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8935282; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8945625; Eh | ||||
11-Feb-2022 | TpBr3CuN_SiH_t_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8816481; Eh |
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