Search
Add filters:
Use filters to refine the search results.
Item hits:
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_NCS_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3032.42059570; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_NC_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.28775202; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_N3_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2705.60964002; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_CN_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.29104885; 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/ferro FeIIIOH_2F-CHD_carboxylate-untethered_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2769.86966492; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_carboxylate-tethered_CROSSED_TS_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2729.37854675; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_N3_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2705.61131250; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_OH_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2617.29439800; Eh | ||||
29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_NCS_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3032.42239442; Eh |
Results 1-10 of 84 (Search time: 0.0 seconds).