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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | DMAP_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -379.91206911; Eh | ||||
3-May-2023 | BCF_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -2198.57405667; Eh | ||||
3-May-2023 | BCF-hydride_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -2204.67590896; Eh | ||||
3-May-2023 | 6_Bipy_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -896.97175464; Eh | ||||
3-May-2023 | 6_OTf_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1363.28105064; Eh | ||||
3-May-2023 | 7_OTf_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1264.44505007; Eh | ||||
3-May-2023 | 4_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -404.66469431; Eh | ||||
3-May-2023 | 5_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -305.77653366; Eh | ||||
3-May-2023 | hydride_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -0.60526668; Eh | ||||
3-May-2023 | 7_OTf_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1267.14778512; Eh |
Results 41-50 of 126 (Search time: 0.002 seconds).
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Subject
- 126 Dications
- 126 Lewis acids
- 120 Carbocations
- 6 Carbodications
- 6 Cations
- 6 Organic chemistry
Program name
- 126 Orca
Method
- 109 DLPNO-CCSD(T)
- 11 DFT