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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-May-2016 | TS_I | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-31+G*; SDD | -1430.64820361; Eh | ||||
9-May-2016 | MECP | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UPBEPBE | 6-31+G*; SDD | -1198.48177757; Eh | ||||
9-May-2016 | Cl- | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RPBEPBE | - | -460.167517893; Eh |
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