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. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Jul-2022 | /intermediates Cu(711)-1x4-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -236.52013169; eV | |||
![]() | 17-Jul-2022 | /intermediates Cu(711)-1x4-2CuCO3-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -325.79846884; eV | |||
![]() | 17-Jul-2022 | /intermediates Cu(711)-1x4-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -225.35091355; eV | |||
![]() | 17-Jul-2022 | /intermediates Cu(111)-3x3-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -139.34213651; eV | |||
![]() | 17-Jul-2022 | /intermediates Cu(100)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -125.91518698; eV | |||
![]() | 17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-2CuCO3-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -280.97326567; eV | |||
![]() | 17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -184.86791875; eV | |||
![]() | 17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-5-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -229.27580323; eV | |||
![]() | 17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuOH-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -248.18545141; eV | |||
![]() | 17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuCO-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -186.10991059; eV |
Results 1441-1450 of 1463 (Search time: 0.003 seconds).
Discover
Subject
Method
- 1463 DFT