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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_VII | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -895.398298016; Eh | ||||
9-May-2016 | TS_VI | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -895.386220544; Eh | ||||
9-May-2016 | TS_IV | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.466717438; Eh | ||||
9-May-2016 | TS_V | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -971.750683657; Eh | ||||
9-May-2016 | TS_III | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.456885788; Eh | ||||
9-May-2016 | TS_II | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.469264016; Eh |
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