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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Apr-2020 | SW-defect_twist-surf | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -3722.33360163; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C4H10N2_7 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -311.23541403; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 C3H6O3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -439.49524215; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 CH4S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.92798208; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cd/0001 cd-26Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -93.12879276; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/cd/0001 cd-26Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -93.53562501; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/au/111 au-37X2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -219.94037998; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/au/111 au-37X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -219.54071756; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/au/111 au-25X2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.32463821; eV | |||
 | 24-Apr-2020 | Pd111-Bsub-00 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -217.91483058; 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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