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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_CN_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.96876387; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/antiferro FeIIIOH_CHD_carboxylate-untethered_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2571.55067530; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -3067.3843791; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_NCS_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3032.42147491; 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 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_NCS_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3032.42059570; 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 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_Cl_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3001.6640404; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_NCS_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3032.44699869; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_NH2_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2597.44794965; Eh |
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- 12 2023