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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_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_oct_desorbed_5_/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -397.51975757; eV | |||
 | 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_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_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 | - | -391.70579565; 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_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 | |||
 | 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 |
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