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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/ferro FeIIIOH_CHD_NCS_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2834.10151238; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_NC_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.96983883; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_carboxylate-untethered_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2571.55076578; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_carboxylate-tethered_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2531.05701525; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_N3_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2507.29189821; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_Cl_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2803.31654853; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_Br_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -4917.1043273; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/ferro FeIIIOH_CHD_CN_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2435.97263151; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_OOCCF3_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2418.97195954; Eh | |||
 | 29-Apr-2024 | /CHD/parallel/TS/antiferro FeIIIOH_CHD_NCS_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2834.10327147; Eh |
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