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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -712.5390967; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -636.0293841; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -559.5340631; Eh | |||
 | 11-Feb-2022 | step_006_s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8329407; Eh | |||
 | 11-Feb-2022 | step_000_s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8432989; Eh | |||
 | 11-Feb-2022 | step_013_t_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.873228; Eh | |||
 | 11-Feb-2022 | step_012_t_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8728133; Eh | |||
 | 11-Feb-2022 | TpBr3CuN_t_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26380.0898912; Eh | |||
 | 12-Feb-2022 | MECP_t_freq | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2487.68161453; Eh | |||
 | 12-Feb-2022 | MECP_s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8898229; Eh |
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