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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 cocu_o1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -16380.98366957; 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_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 cdcd_rc2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13734.45366133; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_ma2o2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13884.53768938; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_o1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13694.04954400; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_ma2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13734.52074276; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_rc1_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13835.22062723; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_ma1_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13835.35154469; Eh | ||||
16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_o2_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13727.49266926; Eh |
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