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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | 8_dplno | Arranz, Isabel | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -2977.15453367; Eh | |||
 | 20-May-2025 | 8_m06 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2991.5110817; Eh | |||
 | 20-May-2025 | 8_bmk | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -2988.9606563; Eh | |||
 | 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/3Ov_bulk/3l_166+72+77/sampling/1ce3/sec/ce3_29/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1527.63258056; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-HfO2/low-coverage In(OH)₃-m-HfO₂-r0506a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -2008.11065521; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/flat_5_7/new_fix_model/ori/sampling/1ce3/sec/ce3_32/chgs/co_ads/6 6 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1570.35617164; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/flat_5_7/new_fix_model/ori/sampling/1ce3/sec/ce3_32/chgs/co_ads/7 7 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1569.85781932; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/flat_5_7/new_fix_model/ori/sampling/1ce3/sec/ce3_32/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1553.34109393; eV | |||
| 3-Jul-2025 | S7-NHC-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.65088899; Eh | |||
| 3-Jul-2025 | S5-NHC-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.62765069; Eh |
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Subject
- 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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