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DOI: 10.19061/iochem-bd-1-400
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Collection's Items (Sorted by Submit Date in Descending order): 21 to 40 of 4521
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /References/PBE_D3 h2o | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.21820058; eV | |||
| 29-Sep-2025 | /References/PBE_D3 na | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -0.22861218; eV | |||
| 29-Sep-2025 | /References/PBE_D3 h2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -6.76664407; eV | |||
| 29-Sep-2025 | /References/PBE_D3 so2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -17.04508815; eV | |||
| 29-Sep-2025 | /References/PBE_D3 co2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -22.96251382; eV | |||
| 29-Sep-2025 | /References/PBE_D3 co | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.78034918; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface py-vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1227.65281665; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -285.37975241; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -202.94153245; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1454.71005286; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -809.12413534; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1946.86481712; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1539.09648031; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1154.79412420; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1111.42503417; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -206.09706054; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -902.58453533; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -287.44139461; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1457.31661556; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -750.91660047; eV |
Collection's Items (Sorted by Submit Date in Descending order): 21 to 40 of 4521
