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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2018 | 4_TS3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | lanl2dz; 6-31+g(d) | -1129.61037053; Eh | ||||
8-May-2018 | 2_TS3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | lanl2dz; 6-31+g(d) | -1106.37109730; Eh | ||||
8-May-2018 | 1_TS3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | lanl2dz; 6-31+g(d) | -1161.71434669; Eh | ||||
8-May-2018 | 1_3TSD | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | lanl2dz; 6-31+g(d) | -1161.75415665; Eh | ||||
8-May-2018 | 1_TSp | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UM06 | lanl2dz; 6-31+g(d) | -1161.81391529; Eh |
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