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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_v3_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.89277; Eh | ||||
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 | ||||
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 | TpBr3CuN_SiH_t_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.66551060; Eh | ||||
11-Feb-2022 | TpBr3CuN_SiH_t_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.66581063; 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 | ||||
11-Feb-2022 | TpBr3CuN_SiH_t_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8810423; Eh | ||||
11-Feb-2022 | TpBr3Cu_HNSi_s_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.80411952; Eh |
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- 390 Copper
- 270 Organometallic catalysis
- 270 Propargylic Substitution
- 234 Imine Condensation
- 120 Homogeneous catalysis
- 120 Hydrogen transfer
- 120 Nitrene
- 120 Silicon
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