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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | TMSF_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -507.42361008; Eh | |||
 | 3-May-2023 | TMSH_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -408.44696139; Eh | |||
 | 3-May-2023 | TMSF_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38041546; Eh | |||
 | 3-May-2023 | TMSH_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24632905; Eh | |||
 | 3-May-2023 | DMAP_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.44762595; Eh | |||
 | 3-May-2023 | 6_Bipy_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -897.03117127; Eh | |||
 | 3-May-2023 | 7_Bipy_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -798.14740805; Eh | |||
 | 3-May-2023 | 8_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -552.52785539; Eh | |||
 | 3-May-2023 | 6_Bipy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -900.40783829; Eh | |||
 | 3-May-2023 | 7_Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.79780919; Eh |
Results 21-30 of 216 (Search time: 0.001 seconds).
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Subject
- 216 Dications
- 216 Lewis acids
- 210 Carbocations
- 6 Carbodications
- 6 Cations
- 6 Organic chemistry
Calculation type
Method
- 109 DLPNO-CCSD(T)
- 101 DFT