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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/CH2CH2 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -447.44399882; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/clean unconstrained | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.87836288; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i231102 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -552.28518376; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/NEB/CH3CO_CO+CH3 lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -451.96609363; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/NEB/COCH2CH3_CO+CH2CH3 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -467.44927886; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CO lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -432.30380669; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/slab NiOH2_F | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -295.18289481; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2COCH2 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -464.51358366; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i251101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -559.59810726; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -432.25099722; eV |
Results 90641-90650 of 91738 (Search time: 0.042 seconds).
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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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