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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Oct-2021 | TS1_m_tfmvs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -4054.02527728; Eh | ||||
1-Oct-2021 | TS2_C_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3225.15846258; Eh | ||||
1-Oct-2021 | TS1_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3695.16515075; Eh | ||||
1-Oct-2021 | TS1_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3474.74424220; Eh | ||||
1-Oct-2021 | TS2_C_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3637.37530747; Eh | ||||
21-Jul-2020 | TS1-B-uncat | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -671.973765831; Eh | ||||
21-Jul-2020 | TS1-L-uncat | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -671.977170529; Eh | ||||
21-Jul-2020 | TS2-RL1-R-uncat | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -1056.61418431; Eh | ||||
21-Jul-2020 | TS2-RL1-S-uncat | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -1056.61794407; Eh | ||||
21-Jul-2020 | TS2-SL1-R-uncat | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -1056.61898925; Eh |
Results 11-20 of 216 (Search time: 0.001 seconds).