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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_30/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -269.51596133; eV | |||
![]() | 19-Feb-2021 | /beef_molsimps/Ru_3a1_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 | - | -463.55799257; 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_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_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_3a1_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 | - | -442.47626995; eV |
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