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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/crossed/TS/ferro FeIIIOH_2F-CHD_OOCCF3_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3067.36892877; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_Cl_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3001.65191467; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_NH2_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2399.11186408; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_OOCCF3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2869.0486795; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/antiferro FeIIIOH_CHD_OOCCF3_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2869.05202036; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_N3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2507.29592813; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_CN_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2435.97803931; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_CN_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2634.3140596; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2729.37626790; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2729.3959525; Eh |
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