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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): 1 to 20 of 4521
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /References/r2SCAN_D3 cl2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -12.08961705; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 na | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2.48286977; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 h2o | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -15.32940487; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 h2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -6.90271156; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 co2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -25.56409537; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 so2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -22.85002291; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 py | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -75.76064790; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 nh3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -20.51674849; eV | |||
| 29-Sep-2025 | /References/r2SCAN_D3 co | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -16.47500762; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 cl2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -4.29585679; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 na | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -0.27180344; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 h2o | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -15.69416619; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 h2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -7.23691803; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 so2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -19.35733960; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 co2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -25.39372999; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 py | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -76.32968566; eV | |||
| 29-Sep-2025 | /References/HSE-13_D3 nh3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -21.16518330; eV | |||
| 29-Sep-2025 | /References/PBE_D3 py | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.29701740; eV | |||
| 29-Sep-2025 | /References/PBE_D3 nh3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -19.53575246; eV | |||
| 29-Sep-2025 | /References/PBE_D3 cl2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3.57487322; eV |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 4521
