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. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | 7_Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -801.29051186; Eh | ||||
3-May-2023 | DIPEA_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -370.26423409; Eh | ||||
3-May-2023 | 1_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh | ||||
3-May-2023 | 7_TMU_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.67143423; Eh | ||||
3-May-2023 | 6_Py_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -653.79523581; Eh | ||||
3-May-2023 | Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -494.30682530; Eh | ||||
3-May-2023 | 8_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.72716319; Eh | ||||
3-May-2023 | 4_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -406.03306542; 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 | 11b_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -855.45980577; Eh |
Results 71-80 of 101 (Search time: 0.002 seconds).
Discover
Subject
- 101 Carbocations
- 101 Lewis acids
Calculation type