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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2019 | singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
| 17-Dec-2019 | triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
| 17-Dec-2019 | singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 21-Apr-2021 | _Fe3_CO_TS1 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1985.91835409; eV | |||
| 17-Dec-2019 | bidentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 27-Jun-2023 | SP_E-F2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1819.3573288; Eh | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 N_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Pt/111 2121-2021 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/group2/ni/111 ni-4a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.07027137; eV | |||
| 1-Sep-2023 | HFIPradical | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -789.2078654; Eh |
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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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