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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Sep-2022 | /FG_dataset/aromatics2/ag/111 ag-87N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -232.23571432; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ag/111 ag-86S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -223.69940855; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ag/111 ag-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -224.05467335; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ag/111 ag-8612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -225.79689194; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ag/111 ag-8611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -226.30000870; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/gas 8a03 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -109.55710134; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/rh/111 rh-8a03-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.39186139; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/rh/111 rh-8a03-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.39206717; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/rh/111 rh-8a02-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.42515436; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/rh/111 rh-8a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.42458027; eV |
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