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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_NH2_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2597.42023288; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_CN_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.28781454; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_NCS_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2834.11435626; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_Cl_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2803.33079706; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_Br_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -5115.4507507; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_OH_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2617.29439800; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_carboxylate_tethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2531.06225278; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_NH2_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2597.41981976; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/antiferro FeIIIOH_CHD_Br_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -4917.11574840; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/antiferro FeIIIOH_CHD_Cl_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2803.31557367; Eh |
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- 12 2023