Browsing by Title
Showing results 11529 to 11548 of 62969
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2017 | Cu-9-07 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -153.45943708; eV | ||||
8-May-2017 | Cu-9-08 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -150.25932538; eV | ||||
8-May-2017 | Cu-9-09 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -149.78312997; eV | ||||
8-May-2017 | Cu-9-10 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -146.84622433; eV | ||||
8-May-2017 | Cu-9-11 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -151.10770335; eV | ||||
8-May-2017 | Cu-9-12 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -146.99387917; eV | ||||
8-May-2017 | Cu-9-13 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -142.95857832; eV | ||||
8-May-2017 | Cu-9-14 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -137.98527919; eV | ||||
8-May-2017 | Cu-9-15 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -157.19705756; eV | ||||
8-May-2017 | Cu-9-16 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -153.74693722; eV | ||||
8-May-2017 | Cu-9-17 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -153.58107163; eV | ||||
8-May-2017 | Cu-9-18 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -149.63685408; eV | ||||
8-May-2017 | Cu-9-19 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -150.16916679; eV | ||||
8-May-2017 | Cu-9-20 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -145.56921952; eV | ||||
8-May-2017 | Cu-9-21 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -144.64590843; eV | ||||
8-May-2017 | Cu-9-22 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -140.60482713; eV | ||||
8-May-2017 | Cu-9-23 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -137.83040344; eV | ||||
8-May-2017 | Cu-9-24 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -141.75061622; eV | ||||
14-Oct-2020 | cu-bulk-17e | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.76290194; eV | ||||
5-May-2020 | Cu-Cu_Cu-O-vibrational-frequencies | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1805.30344513; eV |