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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jan-2018 | t_2a-2´ | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -2924.19432621; Eh | ||||
29-Jan-2018 | t3 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -2924.20712382; Eh | ||||
29-Jan-2018 | t_2a-2´_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3077.72231883; Eh | ||||
29-Jan-2018 | t_8-12 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3197.67996738; Eh | ||||
29-Jan-2018 | t9_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3504.74831681; Eh | ||||
29-Jan-2018 | t4 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -2735.71101326; Eh | ||||
29-Jan-2018 | t_8-9_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3504.75020366; Eh | ||||
29-Jan-2018 | t3_nap | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3077.73596707; Eh | ||||
29-Jan-2018 | t10 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3197.69353339; Eh | ||||
29-Jan-2018 | t_2´-3 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -2924.18809914; Eh |
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