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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_10HCl20Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -805.16476521; eV | |||
 | 12-Jun-2017 | Pt211_1HCl3Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -118.60490238; eV | |||
 | 12-Jun-2017 | Pt211_2HCl3Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -124.30562090; eV | |||
 | 9-Apr-2021 | /CeO2 MP2c_CeO2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | - | |||
 | 9-Apr-2021 | /CeO2 HF_CeO2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | -58.63391127; eV | |||
 | 5-Jan-2023 | AA_Pt4_CH3O | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | Single point | DFT | - | -638.23657044; eV | |||
 | 5-Jan-2023 | AA_Pt4_CHOH | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:30:49) complex | Single point | DFT | - | -632.40502497; eV | |||
 | 5-Jan-2023 | AA_Pt4_H2O | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:30:49) complex | Single point | DFT | - | -625.34800100; eV | |||
 | 5-Jan-2023 | AA_Pt4_CO | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | Single point | DFT | - | -627.56992917; eV | |||
 | 9-Apr-2021 | /O2 MP2c_O2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | - |
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- 746 DFT