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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2018 | b_2_freq | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g(d) | -1400.49999121; Eh | ||||
15-Oct-2018 | c_11 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g(d) | -2876.55174011; Eh | ||||
15-Oct-2018 | TS1_4 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g(d) | -1362.21949570; Eh | ||||
15-Oct-2018 | a_6_freq | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g(d) | -1400.49431067; Eh |
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