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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/amidines/ag/111 ag-38Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.26295863; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-38Z5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.29313324; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-38Z6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.19728753; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-38Z7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -198.90013572; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-38Z8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.22614147; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-38Z9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -198.97079716; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-38Za-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -198.81640543; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -216.05712563; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.94950622; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -216.29566788; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -216.27862345; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.92676627; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.62556684; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.63001548; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.74284306; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.83563325; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.88191473; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZb-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.88526488; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZc-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.82860017; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ag/111 ag-4aZd-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.62453998; eV |