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- aggregation classification "A1".
- aggregation creator B539286.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2010".
- aggregation format "application/pdf".
- aggregation hasFormat 903539.bibtex.
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- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Science General".
- aggregation title "Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures".
- aggregation abstract "Thermodynamic properties of phosphorus-containing compounds were investigated using high-level ab initio computations. An extended set of contemporary density functional theory (DFT) Procedures was assessed for their ability to accurately predict bond dissociation energies of a set of phosphoranyl radicals. The results of meta- and double-hybrids as well as more recent methods, in particular M05, M05-2X, M06, and M06-2X, were compared with benchmark G3(MP2)-RAD Values. Standard heals of formation, entropies, and heat capacities of a set of ten organophosphorus compounds were determined and the low-cost BMK functional was found to provide results consistent with available experimental data. In addition, bond dissociation enthalpies (BDEs) were computed using the BMK, M05-2X, and SCS-ROMP2 procedure. The three methods give the same stability trend. The BDEs of the phosphorus(III) molecules were found to be lower than their phosphorus(V) Counterparts. Overall, the following ordering is found: BDE(P-OPh) < BDE(P-CH3) < BDE(P-Ph) < BDE(P-OCH3).".
- aggregation authorList BK888740.
- aggregation endPage "2873".
- aggregation issue "8".
- aggregation startPage "2864".
- aggregation volume "114".
- aggregation aggregates 4133546.
- aggregation isDescribedBy 903539.
- aggregation similarTo jp908502d.
- aggregation similarTo LU-903539.