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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2019 | I1-Au-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -810.946051184; Eh | |||
 | 5-Feb-2019 | I1-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -872.633539905; Eh | |||
 | 5-Feb-2019 | I1-Cu-NBO | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -872.562424067; Eh | |||
 | 5-Feb-2019 | I1-ionpair-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -1086.73697061; Eh | |||
 | 1-Apr-2022 | i1-oss | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -1083.95364733; Eh | |||
| 7-Mar-2024 | I1-S | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | DEF2TZVP | -2617.0549869; Eh | |||
| 1-Apr-2022 | i10 | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -754.874712615; Eh | |||
 | 29-Jun-2020 | i100101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -133.56660916; eV | |||
 | 30-Jun-2020 | i100101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -133.56660916; eV | |||
 | 29-Jun-2020 | i101101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -141.69070394; eV | |||
 | 30-Jun-2020 | i101101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -141.69070394; eV | |||
 | 29-Jun-2020 | i102101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -148.72513249; eV | |||
 | 30-Jun-2020 | i102101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -148.72513249; eV | |||
| 1-Apr-2022 | i11 | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) GENECP | -743.267837955; Eh | |||
 | 5-Feb-2019 | I11-Cu | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | SDD; 6-31+G(d,p) | -872.449143083; Eh | |||
 | 30-Jun-2020 | i110101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -137.83783813; eV | |||
 | 29-Jun-2020 | i110101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -137.83783813; eV | |||
 | 30-Jun-2020 | i111101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.68694271; eV | |||
 | 29-Jun-2020 | i111101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.68694271; eV | |||
 | 30-Jun-2020 | i111102 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.49566254; eV |