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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -870.45572334; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1220.91865052; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -972.21097923; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -746.46644555; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -383.08498891; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -387.61643693; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -414.46274199; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-a-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -391.47519701; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-b-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1963.23659346; eV | |||
| 29-Sep-2025 | /Single-points/PBE-111kp/Pristine h2-het-b-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1169.60925867; eV |
Results 100411-100420 of 103542 (Search time: 0.057 seconds).
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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