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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | h_4_fe_ni4p3 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -725.35796738; eV | |||
 | 6-May-2025 | TS-COcleav-wat-dim_from_zn-COOH_cyclam-3e_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ CC-PVDZ GEN | -1845.05460516; Eh | |||
 | 6-May-2025 | TS-COcleav-wat-dim_from_zn-COOH_cyclam-2e_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ CC-PVDZ GEN | -1844.96930368; Eh | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/ir/111 ir-37_2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -484.30474986; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/ir/111 ir-37_3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -483.88843153; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/pd/111 pd-25Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.29836410; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/pd/111 pd-25Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.21221905; eV | |||
 | 17-Jul-2025 | h_4_fe_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -797.87856600; eV | |||
 | 17-Jul-2025 | h_3_fe_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -794.50051914; eV | |||
 | 17-Jul-2025 | h_5_fe_ni3p2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -801.34177313; eV |
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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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