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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/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_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_NC_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.97040331; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_carboxylate_untethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2571.55258725; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_CN_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.29235300; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_OOCCF3_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2869.04961493; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/antiferro FeIIIOH_CHD_NCS_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2834.10072119; 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_carboxylate_tethered_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2531.05674542; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_CN_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.29104885; Eh |
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Date issued
- 12 2023