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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Oct-2018 | 4_6-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1362.01334621; Eh | |||
 | 15-Oct-2018 | 4_6-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1361.80848338; 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 | |||
 | 29-Sep-2017 | 4_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -2529.39739093; Eh | |||
 | 8-May-2018 | 4_MECP | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | lanl2dz; 6-31+g(d) | -1129.61654298; 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 | 4_R3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | lanl2dz; 6-31+g(d) | -979.361994222; Eh | |||
 | 8-May-2018 | 4_R_TD | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06; TD-FC | lanl2dz; 6-31+g(d) | -979.424294427; Eh | |||
 | 29-Sep-2017 | 4_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -2450.68384961; Eh | |||
 | 29-Sep-2017 | 4_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2765.21130896; 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 | 4_TS1b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1129.60758854; Eh | |||
 | 8-May-2018 | 4_TS2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | lanl2dz; 6-31+g(d) | -1129.62268622; Eh | |||
 | 8-May-2018 | 4_TS3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | lanl2dz; 6-31+g(d) | -1129.61037053; Eh | |||
 | 15-Oct-2018 | 5_2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71812929; Eh | |||
 | 15-Oct-2018 | 5_2_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71853198; Eh | |||
 | 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 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.70435367; 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 | |||
 | 29-Sep-2017 | 5_d_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | lanl2dz; 6-31+g(d) | -2450.24885820; Eh |