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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jun-2024 | /Testing_functionals_for_UV 1_B3LYP_Close_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -918.58198931; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_B3LYP_Open_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -918.61825376; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_CAM-B3LYP_Closed_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -918.65247519; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_CAM-B3LYP_Open_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -918.68045402; Eh | ||||
7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Closed_1_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1294.93332693; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_wB97x_Open_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -919.41613810; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_wB97x_Closed_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -919.39332644; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_M06_Closed_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -918.48039119; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_M06_Open_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -918.50564768; Eh | ||||
7-Jun-2024 | /Testing_functionals_for_UV 1_PBE0_Closed_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -918.05647635; Eh |
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