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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jul-2024 | /Geom_Opt ¹J | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1212.51617180; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pd/111 pd-38Za-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.33239206; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pd/111 pd-38Z9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.36984199; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/gas 26S2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.25900363; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/gas 36S1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -52.66295032; eV | |||
 | 22-Apr-2024 | /FASnI3/tetragonal-2/PBEsol HSE06-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -274.61515301; eV | |||
 | 22-Apr-2024 | /FASnI3/tetragonal-2/PBEsol SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -234.89138473; eV | |||
 | 26-Aug-2024 | geom183_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0196588; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pd/111 pd-4aZ2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.63148027; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/pd/111 pd-4aZ3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.82840893; 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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