Browsing by Subject Ab initio calculations
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_NC_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2435.974704; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_NCS_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2834.10454473; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_NH2_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2399.11186408; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_OH_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2418.98889186; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_OOCCF3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2869.0486795; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_thiolate_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2779.99446255; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_Br_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -4917.11925208; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_carboxylate_tethered_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2531.05674542; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_carboxylate_untethered_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2571.55121032; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_Cl_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2803.31945278; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_CN_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.96876387; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_N3_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2507.29273131; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_NC_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.97040331; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_NCS_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2834.10327147; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_OH_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2418.97195954; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_OOCCF3_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2418.97195954; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_Br_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -4917.1043273; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_carboxylate-tethered_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2531.05701525; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_carboxylate-untethered_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2571.55076578; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_Cl_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2803.31654853; Eh |