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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 cocd_o2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14983.71707340; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_ma2o2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -15099.22608728; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_ma2_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -14949.12730610; 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 cdcd_wt_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13695.29325059; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_o2_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13768.97766435; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_o2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13768.98004793; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_fa2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13884.67307734; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_o2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13794.82272675; Eh | |||
![]() | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13644.76752777; Eh |
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