On the [Fe(H2O)5XO]2+ (XC, N, O) complex ions via density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 724, Issue 1-3, 2005, Pages 209-214

  Cheng, Hsiu Yao ^a   Chang, Shyang ^b  

^a TUNGHAI UNIVERSITY   (Taiwan)

^b NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

B3LYP hybrid method; Density functional theory; Iron XO complex; Oxidation state

Indexed keywords

EID: 20344370491     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.03.044     Document Type: Article

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42. Since the energies of S=1, and 3 states are very close, we have also employed the pure unrestricted BPW91 method for verification. Results indicate that the spin ground state is still the S=1 state.