Browsing by Author Fernández, Víctor
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2017 | 1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -440.126977109; Eh | ||||
15-Oct-2018 | 1_2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1211.85108023; Eh | ||||
15-Oct-2018 | 1_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1211.62846369; Eh | ||||
15-Oct-2018 | 1_2-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1211.51121162; Eh | ||||
15-Oct-2018 | 1_2_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1211.86593109; Eh | ||||
8-May-2018 | 1_3Int1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | lanl2dz; 6-31+g(d) | -1161.76718038; 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 | ||||
15-Oct-2018 | 1_4 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1211.87018732; Eh | ||||
15-Oct-2018 | 1_4-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1211.63554663; Eh | ||||
15-Oct-2018 | 1_4-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1211.52517015; Eh | ||||
15-Oct-2018 | 1_4_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1211.87341483; Eh | ||||
15-Oct-2018 | 1_6 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1211.85033831; Eh | ||||
15-Oct-2018 | 1_6-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1211.61255337; Eh | ||||
15-Oct-2018 | 1_6-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1211.49731057; Eh | ||||
15-Oct-2018 | 1_6_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1211.85231625; Eh | ||||
8-May-2018 | 1_D | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -1161.75195677; Eh | ||||
8-May-2018 | 1_Int0 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | lanl2dz; 6-31+g(d) | -1161.76642489; Eh | ||||
8-May-2018 | 1_Int1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UM06 | lanl2dz; 6-31+g(d) | -1161.78191466; Eh | ||||
8-May-2018 | 1_Int1b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -1161.77429017; Eh | ||||
8-May-2018 | 1_Int2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UM06 | lanl2dz; 6-31+g(d) | -1161.82438737; Eh |