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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/ir/111 ir-97N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -525.22329335; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-97N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -525.99672497; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-87N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -516.73635482; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-87N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -516.68642902; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-86S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.30996418; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-86S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.28090444; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-8612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -510.76641855; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/cu/111 cu-9802-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -282.32288255; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/cu/111 cu-9801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -282.43725230; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics2/cu/111 cu-97N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -287.18251590; eV |
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