Browsing by Subject Supported catalysts
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Jan-2023 | AA_Pt4_CH2O | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:34:00) complex | Geometry optimization | DFT | - | -634.61414291; eV | |||
 | 5-Jan-2023 | AA_Pt4_CH2OH | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:34:00) complex | Geometry optimization | DFT | - | -638.33227983; 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_CH3OH | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | Geometry optimization | DFT | - | -641.75138893; eV | |||
 | 5-Jan-2023 | AA_Pt4_CHO | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 02 2017 14:43:08) complex | Geometry optimization | DFT | - | -631.04883030; 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_CO | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | Single point | DFT | - | -627.56992917; eV | |||
 | 5-Jan-2023 | AA_Pt4_COH | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:34:00) complex | Geometry optimization | DFT | - | -630.38806979; eV | |||
 | 5-Jan-2023 | AA_Pt4_H | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | Geometry optimization | DFT | - | -614.35564304; 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 | |||
 | 2-Jun-2022 | Au31_CeO2_state1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1260.73367609; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state2 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.52613146; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state3 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.77537755; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state4 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.77324734; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state5 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1262.07057885; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state6 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.81354913; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state7 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.79336781; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state8 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.83686225; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state9 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.75165532; eV | |||
 | 2-Jun-2022 | Au31_CeOx_state1a | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1254.47770245; eV |