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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-untethered_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2769.87019549; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_Cl_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3001.64123418; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_OH_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2617.29935682; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_Cl_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -3001.63509842; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3067.3943619; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_CN_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2634.3104158; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3067.36857436; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_carboxylate_tethered_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2729.38181040; Eh | ||||
29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_carboxylate-tethered_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2531.05892129; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_Br_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -5115.43351172; Eh |
Results 141-150 of 268 (Search time: 0.0 seconds).