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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | Me2PhSiH_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -601.769459; Eh | ||||
11-Feb-2022 | HNSi_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4070494; Eh | ||||
11-Feb-2022 | HNSi_s_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4103607; Eh | ||||
11-Feb-2022 | TpBr3Cu_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -25505.5696242; Eh | ||||
11-Feb-2022 | TpBr3Cu_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -25505.5696124; 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 | TpBr3Cu_HNSi_s_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26982.0090722; Eh | ||||
11-Feb-2022 | TpBr3Cu_HNSi_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26982.0074691; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-3-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1737.98290065; Eh |
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