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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Oct-2017 | /reactions/ni is_b45 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -592.51994621; eV | |||
 | 27-Oct-2017 | /DFT/Pathway_1 1_4 | Bandeira, Nuno | ADF; 2016 | Geometry optimization Minimum | DFT | TZP; DZP | -45.95756126; Eh | |||
 | 8-May-2017 | Ru-3-38 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -356.64351680; eV | |||
 | 27-Oct-2017 | /DFT/Pathway_2 2_BS | Bandeira, Nuno | ADF; 2016 | Single point | DFT | TZP; DZP | - | |||
 | 17-Oct-2017 | /reactions/ni ts_a01 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -697.23613872; eV | |||
 | 27-Oct-2017 | /DFT/Pathway_3 3_2_3_triplet | Bandeira, Nuno | ADF; 2016 | Single point | DFT | TZP; DZP | - | |||
 | 27-Oct-2017 | /DFT/Pathway_2 TS2_1_BS | Bandeira, Nuno | ADF; 2016 | TS | DFT | TZP; DZP | -46.64052834; Eh | |||
 | 17-Oct-2017 | /reactions/ni ts_a03 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -697.10238602; eV | |||
 | 17-Oct-2017 | /reactions/ni ts_a02 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -696.18129285; eV | |||
 | 17-Oct-2017 | /reactions/ni slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -429.20563868; 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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