Browsing by Author Mounssef Júnior, Bassim
Showing results 21 to 40 of 226
< previous
next >
| 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 agsn_ma2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13760.28990702; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_o1_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13719.71945919; 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_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_rc2_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13760.26178833; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_ba_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13618.99279203; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_ba_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13618.90051394; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_fa0_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13809.58753365; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_fa1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13809.61013709; 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 cdcd_fa3_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13884.57561112; 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_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 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_o1_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13693.95891315; 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_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_rc1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13809.42600434; 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 |