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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_N3_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2705.61573313; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_carboxylate_untethered_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2769.87174482; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_OH_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2617.29571096; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_CN_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.97064401; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_Br_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -4917.11324959; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_OOCCF3_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2869.04834654; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_thiolate_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2779.98074471; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_thiolate_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2978.29422062; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_N3_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2705.61131250; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_CN_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.28782588; Eh |
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