Browsing by Subject Hydroxylation
Showing results 81 to 100 of 199
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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/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 | /CHD/crossed/TS/ferro FeIIIOH_CHD_carboxylate-untethered_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2571.55106384; Eh | ||||
29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_Cl_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2803.304898; 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_N3_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2507.29019735; Eh | ||||
29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_NC_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.96854339; 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/crossed/TS/ferro FeIIIOH_CHD_NH2_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2399.09208978; Eh | ||||
29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_OH_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2418.97399719; Eh | ||||
29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_OOCCF3_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2869.04961493; Eh | ||||
29-Apr-2024 | /CHD/crossed/TS/ferro FeIIIOH_CHD_thiolate_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2779.97142090; 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 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_carboxylate-tethered_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2531.06819267; 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/parallel/RC/antiferro FeIIIOH_CHD_Cl_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2803.33079706; Eh | ||||
29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_CN_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2435.97986299; Eh | ||||
29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_N3_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2507.30492108; Eh | ||||
29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_NC_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2435.9802158; Eh | ||||
29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_NCS_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2834.11435626; Eh | ||||
29-Apr-2024 | /CHD/parallel/RC/antiferro FeIIIOH_CHD_OH_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2418.99102415; Eh |