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_oct_desorbed_5_/VAC INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -383.38472933; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_6_/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -347.72120646; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_6_/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -352.10631194; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_6_/VAC INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -337.71105036; eV | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_260_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.26433799; Eh | |||
 | 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_/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -396.64783632; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_1_/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -426.92759891; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_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 | - | -433.05306560; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_2_/VAC INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -423.02929097; eV |
Results 691-700 of 3264 (Search time: 0.003 seconds).