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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 crcd_ba_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14495.31654802; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_rc2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14828.43587450; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_rc1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14903.69873425; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_o2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14863.28305265; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_ma2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14828.40393854; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crcd_ba_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14495.25296715; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crag_ba_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14474.51966732; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crag_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14474.45268871; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cozr_rc2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14828.51972438; Eh | ||||
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 |
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