Search
Add filters:
Use filters to refine the search results.
- previous
- 1
- next
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | DIBipy-chelation-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.57989214; Eh | ||||
3-May-2023 | A2-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -801.73316872; Eh | ||||
3-May-2023 | DIBipy-flip-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.51067623; Eh | ||||
3-May-2023 | DIPy-rot-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -553.99443999; Eh | ||||
3-May-2023 | B3-rot-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.36139024; Eh | ||||
3-May-2023 | A1-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -1514.08078724; Eh | ||||
3-May-2023 | B3-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.55898348; Eh |
Results 1-7 of 7 (Search time: 0.001 seconds).
Discover
Subject
Method
- 7 DFT