Browsing by Subject Enantioselectivity
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2017 | 1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -440.126977109; Eh | |||
 | 9-Jul-2019 | 1t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.1485444; Eh | |||
 | 29-Sep-2017 | 2_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | lanl2dz; 6-31+g(d) | -2354.69754347; Eh | |||
 | 29-Sep-2017 | 2_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -2010.47528719; Eh | |||
 | 29-Sep-2017 | 2_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2325.04668145; Eh | |||
 | 9-Jul-2019 | 2t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.1467921; Eh | |||
 | 29-Sep-2017 | 3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -1858.15055969; Eh | |||
 | 9-Jul-2019 | 3t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.2241322; 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 | |||
 | 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 | |||
 | 9-Jul-2019 | 4t-PhI | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -242.9482289; Eh | |||
 | 9-Jul-2019 | 4t-Prod | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GEN | -477.2705799; 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 | |||
 | 29-Sep-2017 | 5_d_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -3229.20057104; Eh | |||
 | 29-Sep-2017 | 5_e_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -1808.69525247; Eh | |||
 | 29-Sep-2017 | 5_e_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2123.19469209; Eh | |||
 | 29-Sep-2017 | 5_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -2528.91819204; Eh | |||
 | 29-Sep-2017 | 5_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -2450.25305125; Eh | |||
 | 29-Sep-2017 | 5_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2764.74471620; Eh |