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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/amides/cu/111 cu-37X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.28253040; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-37X2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.73972515; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-37X3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.08821375; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-37X4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.31469763; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.02953926; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.97127768; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.42995845; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.40691665; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.74486391; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.20447892; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.97804797; eV | ||||
28-Sep-2022 | /FG_dataset/amides/cu/111 cu-49X8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.86314490; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 13X1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -35.32056159; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 25X1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -51.71780145; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 25X2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -52.15327434; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 37X1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -68.36988191; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 37X2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -68.74951717; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 37X3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -68.15812067; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 37X4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -68.52948564; eV | ||||
28-Sep-2022 | /FG_dataset/amides/gas 49X1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.09142633; eV |