A new integrated technique employing the capped subsystem strategy of the IMOMO method is used as a way to include electron correlation (configuration mixing) in a molecular subsystem without requiring a transformation to localized orbitals. We obtain good results for bond energies that require a co
Correlated Capped Subsystem Method for the Calculation of Substituent Effects on Bond Energies
✍ Scribed by Noland, Molli; Coitiño, Elena Laura; Truhlar, Donald G.
- Book ID
- 126444829
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 107 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The bond-dissociation energies (BDEs) of more than twenty areneϪM + complexes (M = Cr, Fe, Co) have been studied by mass spectrometry, using the kinetic method. With minor exceptions, the same relative order of BDEs is found for the three metals and the series of substituted arenes: electrondonating
## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three‐parameter hybrid DFT methods with 6‐311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional