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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2018 | 2_TS2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1106.38545882; Eh | ||||
8-May-2018 | 4_TS1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1129.61388097; 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 | 4_TS1b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1129.60758854; Eh | ||||
8-May-2018 | 2_TS1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1106.40054021; 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 | ||||
8-May-2018 | 1_TS1b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1161.73611261; Eh | ||||
8-May-2018 | 1_TS1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1161.74199126; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1059.70635872; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -3863.79683004; Eh |
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