Ruscic et al., in a thermochemical network evaluation, corrected the bond dissociation energies of Masumi and coworkers to the lowest rotational (J=0) level for the [O.sub.2] products--changing the computed enthalpy of formation by about 0.15 kJ [mol.sup.-1].
Darwent, "Bond dissociation energies in simple molecules," Nat.
Schwenke, "On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl," J.
Table 1-3 list total energies(corrected ZPE), spin contamination values, bond dissociation energies
, the energy difference between doublet and quadruplet,crucial bond lengths and bond angles of BX, where X=CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, F-, CN-, C5H5N, NO2-.
A B3LYP Study Searching for B-B Triple Bond in XBBX System (X= CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, C5H5N, F-, CN-, NO2-)
TABLE 1: Bond dissociation energies
(kcal/mol) for compounds 1-4 in gas phase and water solvated (PCM) phase.
Bond dissociation energies can be helpful in assigning relative reactivities for this reaction for various polymers.
Therefore, the bond dissociation energies are quite important since they suggest a reaction path for the oxidation.
Several of the tables have been expanded and updated, including: bond dissociation energies
, NIST atomic transition probability tables, properties of semiconductors, atomic masses and abundances, threshold limits for airborne contaminants, and the standard transfomed Gibbs energy of formation for important biochemical species.