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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/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 | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_NC_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.28966458; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_Cl_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3001.63376791; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_NC_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.28822342; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_OOCCF3_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2869.06199418; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_NCS_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2834.10097214; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_thiolate_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2779.99446255; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/RC/ferro FeIIIOH_CHD_Cl_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2803.31859622; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_Br_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -5115.43809960; Eh |
Results 101-110 of 199 (Search time: 0.001 seconds).