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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2018 | 1_R | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -1011.53613937; 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 | 3_R_TD | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06; TD-FC | lanl2dz; 6-31+g(d) | -900.860845358; Eh | ||||
8-May-2018 | 4_R | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -979.424294429; Eh | ||||
8-May-2018 | 3_TS1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -1051.05777702; 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_TS1b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1161.73611261; Eh | ||||
8-May-2018 | 1_P | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -1161.85797794; 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 | ||||
8-May-2018 | 1_Int1b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | lanl2dz; 6-31+g(d) | -1161.77429017; Eh |
Results 11-20 of 20 (Search time: 0.002 seconds).