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/parallel/RC/ferro FeIIIOH_2F-CHD_NH2_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2597.44794965; 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 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_OH_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2617.3243955; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_NC_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2634.3081652; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_thiolate_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2978.32535230; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_NC_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2634.3128119; 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_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_Cl_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2803.33079706; Eh | |||
 | 29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_Br_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -5115.4507507; Eh |
Results 31-40 of 42 (Search time: 0.001 seconds).
Discover
Subject