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-Feb-2021 | /beef_molsimps/Ru_41a_3_/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -350.95821346; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_29/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -315.19448039; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_30/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -280.96355844; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_5_/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -402.36218775; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_9_/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -380.06533006; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_41a_2_/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -411.81218223; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_1_/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -431.34787068; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_28/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -360.84832609; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_2_/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -453.40100248; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_30/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -285.24123639; eV |
Results 81-90 of 97 (Search time: 0.002 seconds).
Discover
Program name
- 97 vasp
Calculation type