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 cozr_o1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14788.01623531; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ma2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14828.41789831; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ma1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14903.64047166; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ba_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14712.85393370; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14712.85099562; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wto2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16671.18247566; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wto2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16671.20183113; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wto1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16596.17597754; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wto1_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16596.16676327; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_wt_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16521.05496754; Eh |
Results 151-160 of 552 (Search time: 0.002 seconds).
Discover
Subject
- 161 Carbocations
- 161 Lewis acids
- 101 Amides
- 101 Dications
- 60 Cations
- 60 Ion affinities
- 60 pKa values
- 60 Pyridine functionalization
- 51 Fulgides
- 51 Lithium Ion Batteries
- next >
Calculation type