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 | DIPy-rot-TS_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -551.79112863; Eh | |||
![]() | 3-May-2023 | 13b_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -836.71574496; Eh | |||
![]() | 3-May-2023 | 9b_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -532.42093749; Eh | |||
![]() | 3-May-2023 | DIPy-rot-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -553.99443999; Eh | |||
![]() | 3-May-2023 | 13b_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -839.85186942; Eh | |||
![]() | 3-May-2023 | TMU_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.69598865; Eh | |||
![]() | 3-May-2023 | DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.43662616; Eh | |||
![]() | 3-May-2023 | E1_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -931.74098329; Eh | |||
![]() | 3-May-2023 | TMS_cation_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -407.68883583; Eh | |||
![]() | 3-May-2023 | C1_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -931.71740991; Eh |
Results 181-190 of 216 (Search time: 0.001 seconds).
Discover
Subject
Method
- 109 DLPNO-CCSD(T)
- 101 DFT