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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Apr-2017 | ts_7a-8a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | - | -1234.66895672; Eh | ||||
26-Apr-2017 | ts_3a-4a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -946.177445572; Eh | ||||
26-Apr-2017 | ts_1b-2b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -1971.96726912; Eh | ||||
31-Aug-2016 | t2-3 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3002.76590105; Eh | ||||
29-Jan-2018 | t_12´-8´_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3504.74124831; Eh | ||||
29-Jan-2018 | t_2´-3_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3077.71633358; Eh | ||||
29-Jan-2018 | t_3-4_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3077.72379132; Eh | ||||
29-Jan-2018 | t_4-5_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -2889.21363257; Eh | ||||
29-Jan-2018 | t_7-8 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3197.67018956; Eh | ||||
29-Jan-2018 | t_4-5 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -2735.68390449; Eh |
Results 21-30 of 49 (Search time: 0.001 seconds).