Browsing by Subject Carbodications
Showing results 1 to 6 of 6
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2023 | DIBipy_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -799.97541612; Eh | |||
 | 30-Jun-2023 | DIBipy_reduced_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -800.11629482; Eh | |||
 | 30-Jun-2023 | DIDMAP_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -687.17882385; Eh | |||
 | 30-Jun-2023 | DIDMAP_reduced_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -687.28300433; Eh | |||
 | 30-Jun-2023 | DIPy_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -553.57701103; Eh | |||
 | 30-Jun-2023 | DIPy_reduced_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -553.71661576; Eh |