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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jul-2020 | TS2-SL1-S-uncat | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -1056.61420819; Eh | ||||
1-Oct-2021 | TS_BH_m_tfmvs | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1152.86508186; Eh | ||||
1-Oct-2021 | TS_BH_am_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -985.812196110; Eh | ||||
1-Oct-2021 | TS_BH_m_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -985.810185806; Eh | ||||
1-Oct-2021 | TS_BH_am_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -794.006858018; Eh | ||||
1-Oct-2021 | TS_BH_am_hfib | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1091.83288988; Eh | ||||
1-Oct-2021 | TS_BH_m_hfib | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1091.83090985; Eh | ||||
1-Oct-2021 | TS_BH_m_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -794.003474183; Eh | ||||
1-Oct-2021 | TS_BH_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -573.599547942; Eh | ||||
1-Oct-2021 | TS2_SN2_am_tfmvs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3804.43415632; Eh |
Results 21-30 of 216 (Search time: 0.002 seconds).