Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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_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 | |||
 | 7-Jun-2024 | /Testing_functionals_for_UV 1_PBE0_open_opt | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-TZVPP | -918.08129061; Eh |
Results 21-30 of 30 (Search time: 0.002 seconds).
Discover
Subject
Method
- 22 DFT