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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2018 | 6_4-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1247.40797884; Eh | ||||
15-Oct-2018 | 6_6-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1247.41991762; Eh | ||||
15-Oct-2018 | 7_5-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1304.36799145; Eh | ||||
15-Oct-2018 | 7_3-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1304.34309893; Eh | ||||
15-Oct-2018 | 7_1-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ROPBE | 6-31+g(d) | -1304.38099645; Eh | ||||
8-May-2018 | 2_R | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -956.199443153; Eh | ||||
8-May-2018 | 2_R3-1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | lanl2dz; 6-31+g(d) | -956.115027329; Eh | ||||
8-May-2018 | 2_R3-2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | lanl2dz; 6-31+g(d) | -956.123187851; Eh | ||||
8-May-2018 | 3_R | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -900.860845359; Eh | ||||
8-May-2018 | 1_Int3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | lanl2dz; 6-31+g(d) | -971.636685460; Eh |
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