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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CHOH lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -439.85164756; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CHOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -438.45559721; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 1_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -209.51428329; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 0_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -210.70787304; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 2_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -207.93955631; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -211.10266803; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -206.86067329; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -210.16079257; eV | |||
| 14-May-2025 | /Ag/111/no_cation/CO2/VASP_NELECT 2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -208.79461806; eV | |||
 | 6-May-2025 | DSi-0e_1H | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -7548.31955638; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
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