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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2018 | 5_4_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71089969; Eh | ||||
15-Oct-2018 | 5_6_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71468081; Eh | ||||
15-Oct-2018 | 4_2_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1362.23880144; Eh | ||||
15-Oct-2018 | 4_6_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1362.23756732; Eh | ||||
15-Oct-2018 | 4_4_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1362.23871153; 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 | b_6 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1400.50015622; Eh | ||||
15-Oct-2018 | 6_2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.78775638; Eh | ||||
15-Oct-2018 | 7_3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1304.74759925; Eh | ||||
15-Oct-2018 | 7_5 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1304.77413079; Eh |
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