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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2025 | /test_calculations/T250 Mo06O20_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -227.692166; eV | |||
 | 26-Feb-2025 | /test_calculations/T250 Mo07O23_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -260.643816; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H4O2 | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H3O | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H2O | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 14-Nov-2025 | Tc2OCl8_2H2O_triplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -89.263123; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pd/111 pd-4bN2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.26243303; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/ni/111 ni-66S1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -333.11350563; eV | |||
 | 26-Aug-2025 | /bases/cc_pvtz_d3bj/SH2 opt_se-met_2SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | cc-pvtz | -3279.12296285; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/pt/111 pt-4bN5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -369.38037529; 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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