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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-39N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -105.53414136; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_8700 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.07117316; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_8200 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.09877499; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5600 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.74825852; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_5000 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.83084905; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/HCOOH sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -266.54568054; eV | |||
 | 10-Sep-2025 | GDS05 | Dias da Silva, Gabriela | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | RB3LYP | GEN | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-49N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.85803047; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-49N6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.86409340; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/cd/0001 cd-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -113.74775429; 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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