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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | B3-rot-TS_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.40911452; Eh | |||
 | 3-May-2023 | 6_DMAP_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -784.51883987; Eh | |||
 | 3-May-2023 | DIBipy_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.19033659; Eh | |||
 | 3-May-2023 | DIPy_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -551.81626218; Eh | |||
 | 3-May-2023 | DIDMAP_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -684.72794771; Eh | |||
 | 3-May-2023 | TMU_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -380.22800457; Eh | |||
 | 3-May-2023 | 7_Py_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -552.46488076; Eh | |||
 | 3-May-2023 | DIDMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -687.50283131; Eh | |||
 | 3-May-2023 | DIPy_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.02377075; Eh | |||
 | 3-May-2023 | B1_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1756.00652181; Eh |
Results 111-120 of 210 (Search time: 0.001 seconds).