Browsing by Subject Transition metals
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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/parallel/RC/antiferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3067.3943619; 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/ferro FeIIIOH_2F-CHD_Br_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -5115.4507507; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2729.3959525; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2769.8873802; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_Cl_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3001.65191467; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_CN_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2634.3140596; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_N3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2705.6266793; 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/ferro FeIIIOH_2F-CHD_NCS_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3032.4398694; Eh | ||||
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 | /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_OOCCF3_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -3067.3843791; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_thiolate_PARALLEL_RC_ferro | Wojdyła, Zuzanna | Gaussian; 16 | Single point Structure | UB3LYP | DEF2SVP | -2978.3260618; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_Br_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -5115.43809960; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2729.37842854; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2769.87159321; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_Cl_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3001.64123418; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_CN_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2634.28781454; Eh | ||||
29-Apr-2024 | /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_N3_PARALLEL_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2705.61573313; Eh |