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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 DMC_diss_Au100CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1511.24234843; eV | |||
 | 2-Aug-2018 | MDsnap_trimer3_1960 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2222.43684514; eV | |||
 | 8-May-2019 | /NiN4 NiN4-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -671.87846951; eV | |||
 | 6-Aug-2020 | /freq/gasses CH2I2 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -18.53863968; eV | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-CO-075-ML-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -238.93527792; eV | |||
 | 13-Apr-2023 | /hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-050-ML-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -223.33690562; eV | |||
 | 26-Aug-2024 | geom7_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -687.9114119; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III III_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1007.4349457; Eh | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 DMC_ads_Au00CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1511.12369605; eV | |||
 | 2-Aug-2018 | MDsnap_trimer3_2000 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.61030690; eV |
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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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