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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_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -494.31606591; Eh | |||
![]() | 3-May-2023 | DIBipy-chelation-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.57989214; Eh | |||
![]() | 3-May-2023 | TMS_cation_gas_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -407.60782825; Eh | |||
![]() | 3-May-2023 | TMS_cation_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -408.35692919; Eh | |||
![]() | 3-May-2023 | Ph2CBipy_open_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -994.20800808; Eh | |||
![]() | 3-May-2023 | 7_TMU_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -685.96210974; Eh | |||
![]() | 3-May-2023 | 7_Py_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -552.53395324; Eh | |||
![]() | 3-May-2023 | TMU_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -380.23906504; Eh | |||
![]() | 3-May-2023 | 7_TMU_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.73433929; Eh | |||
![]() | 3-May-2023 | 6_Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -653.86158122; Eh |
Results 81-90 of 216 (Search time: 0.001 seconds).
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Subject
- 216 Amides
- 216 Lewis acids
- 210 Carbocations
- 6 Carbodications
- 6 Cations
- 6 Organic chemistry
Program name
- 216 Orca
Calculation type
Method
- 109 DLPNO-CCSD(T)
- 101 DFT