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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_ba_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16444.74064140; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_wto1_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15031.62453707; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_o1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14955.29578376; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_o2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15030.37154827; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_fa2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15145.94719982; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coru_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14760.70901348; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ma2o2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16439.43493280; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa0_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16364.43425694; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_2oh_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16325.16938724; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS como_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14733.99510254; Eh |
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- 161 Carbocations
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- 101 Amides
- 101 Dications
- 60 Cations
- 60 Ion affinities
- 60 pKa values
- 60 Pyridine functionalization
- 51 Fulgides
- 51 Lithium Ion Batteries
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