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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_ma1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16364.38691347; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16364.42960590; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16173.67897948; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS conb_ba_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14722.78105893; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coge_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16742.28046728; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_rc1_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16780.76459403; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_ba_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16590.21469575; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_o2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16456.00880684; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_ma2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16421.40339535; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_wto2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15060.03414434; Eh |
Results 81-90 of 226 (Search time: 0.001 seconds).