Browsing by Author Mounssef Júnior, Bassim
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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 agag_ma1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13767.92290239; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_ma2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13692.96791108; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_o1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13652.40532037; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_o1_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13652.43756714; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_o2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13727.47541697; 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 | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_rc1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13767.89279366; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_rc2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13692.82961953; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agcd_ba_ms1 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13598.17829884; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agcd_ba_ms3 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13598.06465060; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_ba_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13620.64169516; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_ba_ms2 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13620.54383527; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_ma1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13811.20752321; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_ma2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13736.17134447; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_o1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13695.67924372; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_o2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13770.67988477; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_rc1_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13811.09600275; Eh | |||
 | 16-Jun-2023 | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_rc2_ms0 | Mounssef Júnior, Bassim | Orca; 5.0.2; RELEASE | Single point | DFT | def2-svp | -13736.18355759; 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 | |||
 | 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 |