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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | PBu3_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -813.52384317; Eh | ||||
24-Jul-2023 | butene_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -156.87939964; Eh | ||||
24-Jul-2023 | 4_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.37275497; Eh | ||||
24-Jul-2023 | 4_DHP-pos4_ylidene_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -553.49477387; Eh |
Results 101-104 of 104 (Search time: 0.002 seconds).
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- 104 Carbocations
- 104 Lewis acids
- 81 Amides
- 81 Dications
- 23 Cations
- 23 Ion affinities
- 23 pKa values
- 23 Pyridine functionalization
Program name
- 104 Orca