Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023082920> ?p ?o ?g. }
- W2023082920 endingPage "323" @default.
- W2023082920 startingPage "316" @default.
- W2023082920 abstract "Iron-containing molecules and ions with various types of bonding were calculated using DFT theory (B3LYP functional) and an energy-adjusted effective core potential for iron (ECP(S)). Examination of calculated geometries, bond dissociation energies, ionization energies, enthalpies of formation, and harmonic frequencies and their comparison with experimental and higher level (CCSD(T), MCPF, CASSCF) computational data show that B3LYP/ECP(S) calculations of iron-containing species are capable of giving reliable results. The dissociation energies were calculated for iron-containing species with various bonding interactions having experimental estimates of bond strengths varying from 5.0 (Fe+−H2) to 99.5 kcal/mol (Fe+−CH), i.e., within a range of 95 kcal/mol, do not reveal any systematic trends in the errors. The average absolute deviation is 4.6 kcal/mol. The maximum deviation from the experimental D0 value is +8.0 kcal/mol for Fe+−CH. This experimental estimate, however, has an uncertainty of ±7 kcal/mol. The B3LYP/ECP(S) calculated enthalpies of formation have an average absolute deviation of 5.7 kcal/mol with the largest deviation of 14 ± 7 kcal/mol of the experimental ΔHf 0 value in the case of FeCH+. Geometries and harmonic frequencies calculated using the B3LYP/ECP(S) scheme are generally in good agreement with the available experimental data or with results of higher level calculations." @default.
- W2023082920 created "2016-06-24" @default.
- W2023082920 creator A5051724674 @default.
- W2023082920 creator A5059345581 @default.
- W2023082920 creator A5061279078 @default.
- W2023082920 date "1997-01-01" @default.
- W2023082920 modified "2023-10-16" @default.
- W2023082920 title "Performance of the B3LYP/ECP DFT Calculations of Iron-Containing Compounds" @default.
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