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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-26Z3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.49935991; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-26Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -229.40069058; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-26Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.97578780; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cu/111 cu-14Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -212.56609150; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/cd/0001 cd-4aS5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.99029166; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/cd/0001 cd-4aS4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.92872710; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ir/111 ir-4aZj-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -499.29901827; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ir/111 ir-4aZk-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -498.71943681; eV | |||
 | 5-Nov-2025 | II-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -914.1718767; Eh | |||
 | 5-Nov-2025 | V-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -914.1712953; Eh |
Results 74821-74830 of 104126 (Search time: 0.044 seconds).
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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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