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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): 41 to 60 of 4521
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -813.99941597; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1312.93762908; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1951.37384847; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1203.57695852; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1543.67755058; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -956.39184116; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1159.13600345; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -732.06500097; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -896.66836183; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1115.69897812; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -853.94863485; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -905.77274110; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like 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 | - | -205.60707668; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -754.55495333; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -371.13978026; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like 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 | - | -289.17131699; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like 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 | - | -1456.82560268; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1318.61312141; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface cl-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1209.21983972; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_subsurface cl-o-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -378.76509625; eV |
Collection's Items (Sorted by Submit Date in Descending order): 41 to 60 of 4521
