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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_NH2_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2597.41671601; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/antiferro FeIIIOH_CHD_OH_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2418.959913; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_OH_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2617.29893859; 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 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_Br_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -5115.43319011; Eh | |||
 | 29-Apr-2024 | /CHD/crossed/TS/antiferro FeIIIOH_CHD_carboxylate-tethered_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2531.05945965; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2729.3959465; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_Br_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -5115.46265; 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 | /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_NC_PARALLEL_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.28953299; Eh |
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