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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_29/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -326.64512051; 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_4_/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -459.14930877; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_4_/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -448.11408347; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_5_/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -413.41546425; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_23/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -370.56671464; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_28/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -372.30136517; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_20/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -414.57121211; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_20/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -399.23736108; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_3a1_22/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -405.01900423; eV |
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