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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | TpBr3CuN_s_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1885.97907013; Eh | ||||
11-Feb-2022 | TpBr3CuN_s_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1885.98472388; Eh | ||||
11-Feb-2022 | TpBr3CuN_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26380.063254; Eh | ||||
11-Feb-2022 | TpBr3CuN_s_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26380.0667085; Eh | ||||
11-Feb-2022 | TpBr3CuN_t_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1886.00803414; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v4 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.67186850; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v5 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.67684814; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v6 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.68042228; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.68183374; Eh | ||||
11-Feb-2022 | TpBr3CuNH_Si_t_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8883126; Eh |
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- 1914 Heterogeneous catalysis
- 1745 Electrochemical CO₂ reduction
- 1062 Electrochemistry
- 989 Nickel
- 964 Ruthenium
- 952 C-C coupling
- 949 Electric field
- 924 Adsorption
- 924 Biomass
- 924 Cadmium
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