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. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16635.35252301; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16444.72944894; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_rc2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14995.70439400; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_rc1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15070.76627292; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_ma2o2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15145.83288371; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_fa0_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15070.86254033; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS copd_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14793.68877407; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_wto1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16325.17636731; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_wt_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16250.06673357; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_o1_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16248.86236092; Eh |
Results 71-80 of 226 (Search time: 0.001 seconds).
Discover
Program name
- 226 Orca