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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2019 | /pm7/propylene_carbonate propylene_carbonate | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.216763889026; Eh | |||
 | 17-Jul-2019 | Mn_NO2_N2O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -773.187976; eV | |||
 | 17-Jul-2019 | NO_Mn_ONNO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -770.675976; eV | |||
 | 17-Jul-2019 | NO_Mn_NNOO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -770.831896; eV | |||
 | 17-Jul-2019 | NEB2_Mn | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -770.622388; eV | |||
 | 17-Jul-2019 | NEB_1 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -755.849571; eV | |||
 | 17-Jul-2019 | Fe-MOF-5 | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -730.762688; eV | |||
 | 17-Jul-2019 | Fe_NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -743.756508; eV | |||
 | 17-Jul-2019 | Fe_2NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.544312; eV | |||
| 24-Jul-2019 | /pm7/propylene_carbonate tma | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | 0.126753098953; Eh |
Results 821-830 of 2450 (Search time: 0.0 seconds).
Discover
Subject