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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2018 | /ads_sn2_Co2_Cu2 bh3nh3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -476.15263213; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu1 fs | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.62087589; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu2 slab | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -531.05509024; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu3 bh3oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -673.59294122; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu3 bh3nh3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.76115711; eV | ||||
22-Aug-2018 | /ads_sn2_Co_Cu2 sn2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -580.08914157; eV | ||||
22-Aug-2018 | /ads_sn2_Cu111 fs | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.22740312; eV | ||||
22-Aug-2018 | /ads_sn2_Co2_Cu2 slab | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.10302722; eV |
Results 1031-1038 of 1038 (Search time: 0.003 seconds).
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Subject
- 278 DFT
- 210 gamma-valerolactone
- 210 HHDMA
- 210 Interfacial acidity
- 210 levulinic acid
- 210 Ruthenium
- 68 Ammonia-Borane
- 68 Hydrolytic Dehydrogenation
- 68 Ni2P
- 68 NiCoP
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Program name
- 1038 vasp
Calculation type
- 593 Geometry optimization
- 304 Single point
- 105 Frequencies
- 29 N/A
- 7 Improved Dimer Method
Method
- 403 DFT