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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-May-2020 | Mo_2OH_2H2O_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
| 15-May-2020 | H2MoO4_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
| 15-May-2020 | H2MoO4 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | HMoO4 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | MoO4 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -3259.4997062; Eh | |||
 | 19-Jan-2022 | /benchmark-defects-OH Ni(711)-OCCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.32669338; eV | |||
 | 15-Aug-2020 | /AIMD 4R-red-300-R-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1795.73036397; eV |
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Subject
- 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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