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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2023 | DIPy_reduced_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -553.71661576; Eh | |||
 | 30-Jun-2023 | DIBipy_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -799.97541612; Eh | |||
 | 30-Jun-2023 | DIPy_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -553.57701103; Eh | |||
 | 3-May-2023 | 6_OTf_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1363.27061102; Eh | |||
 | 3-May-2023 | 7_OTf_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1264.36973475; Eh | |||
 | 3-May-2023 | 1_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1263.56981978; Eh | |||
 | 3-May-2023 | triflate_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -958.57835906; Eh | |||
 | 3-May-2023 | 4_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -404.59117641; Eh | |||
 | 3-May-2023 | 7_OTf_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1267.10376449; Eh | |||
 | 3-May-2023 | 6_Py_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -651.43041187; Eh |
Results 41-50 of 126 (Search time: 0.002 seconds).
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Subject
- 126 Amides
- 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