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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/group3N/cd/0001 cd-49N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.68447407; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/zn/0001 zn-6601-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -130.31113937; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/zn/0001 zn-6601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -130.26915708; eV | |||
 | 12-Nov-2025 | /Tc2OCln-2H2O/Tc2OCl8K4_2H2O/Tc2OCl8K4_2H2O_triplet Tc2OCl8K4_2H2O_triplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -85.095489; eV | |||
 | 12-Nov-2025 | /Tc2OCln-2H2O/Tc2OCl8K4_2H2O/Tc2OCl8K4_2H2O_singlet Tc2OCl8K4_2H2O_singlet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -85.376773; eV | |||
 | 12-Nov-2025 | /Tc2OCln-2H2O/Tc2OCl8K4_2H2O/Tc2OCl8K4_2H2O_seplet Tc2OCl8K4_2H2O_seplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -84.642133; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-4bN2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -122.26459200; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-4bN5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -121.92564358; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-4bN3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -122.26412105; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-4bN4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -122.33081749; eV |
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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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