Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | triflate_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -959.99081983; Eh | |||
 | 3-May-2023 | Py_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -246.78742226; Eh | |||
 | 3-May-2023 | TMS_cation_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -407.60784539; Eh | |||
 | 3-May-2023 | BCF-hydride_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -2199.23071779; Eh | |||
 | 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 | 7_DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.44848024; Eh | |||
 | 3-May-2023 | BCF-hydride_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -2204.67590896; Eh | |||
 | 3-May-2023 | BCF_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -2203.96440846; 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 |
Results 61-70 of 210 (Search time: 0.003 seconds).