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 | 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 | TMSH_gas_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -408.44696142; Eh | ||||
3-May-2023 | fluoride_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -99.45080702; Eh | ||||
3-May-2023 | hydride_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -0.48763959; Eh | ||||
3-May-2023 | fluoride_gas_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -99.45080702; 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 | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_2mer | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -386.76474828; 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 |
Results 71-80 of 710 (Search time: 0.001 seconds).
Discover
Subject
- 238 cannabinoid
- 238 silver
- 238 THC
- 140 Silver
- 140 Tautomerism
- 109 Amides
- 109 Carbocations
- 109 Dications
- 109 Lewis acids
- 23 Differential Mobility Spectrometry
- next >
Program name
- 710 Orca
Method
- 5 RHF