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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Jun-2017 | Pt411_1HCl5Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -192.15698668; eV | |||
 | 12-Jun-2017 | Pt411_2HCl5Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -198.73799597; eV | |||
 | 12-Jun-2017 | Pt111_2HCl4Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -136.92068041; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_31a_9_/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -380.12847086; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_32a_31/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -349.16897077; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_32a_31/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -353.25975656; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_32a_31/VAC/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -338.15545288; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_32a_32/OH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -333.34918890; eV | |||
 | 19-Feb-2021 | /beef_molsimps/Ru_32a_32/OOH/LS INCAR | Craig, Michael | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -337.63581496; eV | |||
 | 17-Apr-2018 | 1_HCl_ads | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1198.11468627; eV |
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