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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 coni_wto1_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16325.16664998; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_rc2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16289.27789692; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa3_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16439.46835031; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16439.52381416; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16439.48170684; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_rc2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16705.66536146; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o1_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16665.25773669; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16740.36183301; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16665.25392691; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_rc2_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16421.42153824; Eh |
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- 226 Single point