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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 conb_ba_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14722.75884862; 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 cocu_o2_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16456.03404230; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_ma1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16496.48920091; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_wt_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14909.89429600; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_fa0_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15024.25464580; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coag_ba_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14812.70576913; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdsn_ba_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13665.53373188; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_ma1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13809.56855375; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_fa3_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13884.57561112; Eh |
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