Browsing by Title
Showing results 5595 to 5614 of 63196
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -447.17498174; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -356.29071667; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -285.63320980; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -251.84479519; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -364.50794479; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -447.02443153; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(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 | - | -417.73602915; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -447.31940531; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -356.34102276; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -285.95206754; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -252.13900479; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -369.72855774; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH(CH3)2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -451.30958165; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH(CH3)2-revPBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -422.29884118; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -451.70270335; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -360.68075827; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.19054296; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -257.56239531; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2CH2CH2CH3-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -369.61818151; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-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 | - | -450.96838810; eV |