G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry

G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry

Comparison of G3 and G4 theories for radical addition and abstraction reactions.

A test set of 21 radical addition and 28 hydrogen abstraction reactions has been studied at the W1, G4, G3X, G3X(MP2), and G3X(MP2)-RAD levels of theory with a view to establishing whether the recently introduced G4 theory offers improved performance over the G3 methods. All methods tested approximated the benchmark W1 values to within a mean absolute deviation (MAD) of 4 kJ mol(-1) or less, al...

Theoretical calculation of jet fuel thermochemistry. 1. Tetrahydrodicylopentadiene (JP10) thermochemistry using the CBS-QB3 and G3(MP2)//B3LYP methods.

High-level ab initio calculations have been performed on the exo and endo isomers of gas-phase tetrahydrodicyclopentadiene (THDCPD), a principal component of the jet fuel JP10, using the Gaussian G(x) and G(x)(MP(x)) composite methods, as well as the CBS-QB3 method, and using a variety of isodesmic and homodesmotic reaction schemes. The impetus for this work is to help resolve large discrepanci...

RAD Tools

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On Rad-H-supplemented Modules

Let M be a right R-module. We call M Rad-H-supplemented iffor each Y M there exists a direct summand D of M such that(Y + D)/D (Rad(M) + D)/D and (Y + D)/Y (Rad(M) + Y )/Y .It is shown that:(1) Let M = M1M2, where M1 is a fully invariant submodule of M.If M is Rad-H-supplemented, thenM1 andM2 are Rad-H-supplemented.(2) Let M = M1 M2 be a duo module and Rad--supplemented. IfM1 is radical M2-...