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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Aug-2016 | t24 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3101.67736947; Eh | ||||
31-Aug-2016 | t10 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3101.69786652; Eh | ||||
31-Aug-2016 | t11 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3101.68400747; Eh | ||||
31-Aug-2016 | t7 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3101.69242478; Eh | ||||
26-Apr-2017 | ts_1a-2a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -1455.23598411; Eh | ||||
26-Apr-2017 | 5a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1134.67902534; Eh | ||||
26-Apr-2017 | fsime3 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -509.022881856; Eh | ||||
26-Apr-2017 | 9 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -535.011457646; Eh | ||||
26-Apr-2017 | ts_8b-9b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -2268.14157137; Eh | ||||
26-Apr-2017 | ts_3b-4b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -1462.91078359; Eh |
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