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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | Bipy_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -492.40869343; 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 | 8_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -552.46048192; 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 | |||
 | 30-Jun-2023 | DIDMAP_reduced_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -687.28300433; Eh |
Results 161-170 of 216 (Search time: 0.001 seconds).
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Subject
- 216 Amides
- 216 Dications
- 216 Lewis acids
- 210 Carbocations
- 6 Carbodications
- 6 Cations
- 6 Organic chemistry
Calculation type
Method
- 109 DLPNO-CCSD(T)
- 101 DFT