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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_ma2o2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16710.40632892; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_ma2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16560.26403331; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa3_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16710.44513624; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_fa1_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16635.35932802; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozn_2oh_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16596.20855406; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_wto2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15106.63720265; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_fa3_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15145.88472716; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_fa1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15070.76791882; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS corh_ba_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14776.38417385; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_o1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16248.87777921; Eh |
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