Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -746.71951573; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-C(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -696.34452167; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -695.28434350; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-C(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -747.93129471; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -410.62436943; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.62262527; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.68824832; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -351.49718951; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -403.51481664; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -355.69863195; eV |
Results 101-110 of 817 (Search time: 0.001 seconds).