Browsing by Title
Showing results 18594 to 18613 of 25917
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jul-2018 | S1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4647.51622365; Eh | |||
 | 22-Feb-2020 | S1_ax | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -697.976783852; Eh | |||
 | 22-Feb-2020 | S1_ax_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -698.1395337; Eh | |||
 | 22-Feb-2020 | S1_eq | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -697.981092468; Eh | |||
 | 22-Feb-2020 | S1_eq_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -698.142423; Eh | |||
 | 12-Feb-2019 | sa-AgAu-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -126.08524327; eV | |||
 | 12-Feb-2019 | sa-AgAu-0011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -131.55552295; eV | |||
 | 12-Feb-2019 | sa-AgAu-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -136.27385461; eV | |||
 | 12-Feb-2019 | sa-AgAu-2215 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -156.52498067; eV | |||
 | 12-Feb-2019 | sa-AgAu-2221 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -164.00512839; eV | |||
 | 12-Feb-2019 | sa-AgCd-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -123.78857640; eV | |||
 | 12-Feb-2019 | sa-AgCd-0011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -129.56466311; eV | |||
 | 12-Feb-2019 | sa-AgCd-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -134.28000710; eV | |||
 | 12-Feb-2019 | sa-AgCd-1101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -133.93162231; eV | |||
 | 12-Feb-2019 | sa-AgCd-1211 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -146.12397319; eV | |||
 | 12-Feb-2019 | sa-AgCd-2214 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -153.77448197; eV | |||
 | 12-Feb-2019 | sa-AgCd-2215 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -153.99803288; eV | |||
 | 12-Feb-2019 | sa-AgCo-0000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -127.96298435; eV | |||
 | 12-Feb-2019 | sa-AgCo-0011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -135.10594691; eV | |||
 | 12-Feb-2019 | sa-AgCo-0111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -138.77864477; eV |