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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Aug-2018 | Cu(110)-Se-COOH | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -134.87459809; eV | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET V | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1512.54964304; Eh | |||
 | 2-Aug-2018 | MDsnap_trimer3_3000 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2223.00186392; eV | |||
 | 2-Aug-2018 | MDsnap_trimer3_3080 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2223.50032590; eV | |||
 | 2-Aug-2018 | MDsnap_trimer3_3040 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2224.57275614; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TDAdiss+MC2diss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-only | Geometry optimization | DFT | - | -2006.78686459; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas MC2diss+OCH3 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1332.90716380; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas TS2_1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Improved Dimer Method | DFT | - | -1332.43311677; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ureas MC2ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1332.63162865; eV | |||
 | 27-Jun-2023 | NBO_tsE-G2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1100.7448667; Eh |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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