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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_9_/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -391.16998106; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_1_/VAC INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -416.90664961; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_3_/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -387.54443765; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_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 | - | -393.42514713; 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_41a_3_/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -366.13689264; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_3_/VAC INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -377.33931285; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_4_/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -443.61717255; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_oct_desorbed_4_/VAC INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -429.06914047; eV | |||
 | 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 |
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