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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_24/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -324.83366336; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_26/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -355.10484105; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_27/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -320.66922156; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_16/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -459.90593324; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_16/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -448.62944025; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_19/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -404.22876934; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_19/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -408.51273530; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_26/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -370.54601052; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_14/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -442.88040388; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_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 | - | -447.47664425; eV |
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