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| 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 | |||
 | 14-Nov-2020 | S27-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.40405230; Eh | |||
 | 14-Nov-2020 | S27-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.41262414; Eh | |||
 | 14-Nov-2020 | S27-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.39282795; Eh | |||
 | 14-Nov-2020 | S27-TS1-2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.38829242; Eh | |||
 | 14-Nov-2020 | S27-TS1-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -1254.38026719; 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 |