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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_Br_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4917.11573144; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_carboxylate-untethered_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2571.56540692; 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/RC/antiferro FeIIIOH_CHD_Br_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4917.12984164; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_OOCCF3_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3067.37206414; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_NH2_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2597.44797011; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2769.8873802; 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 |
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Date issued
- 12 2023