Add to ORKGStabilization energies for the 1-cyanovinyl radical (CH2=ĊCN) have been calculated using a variety of conventional ab initio (Møller-Plesset, quadratic configuration interaction and coupled-cluster) and density functional theory (B-LYP, B3-LYP) procedu
Using the ab initio LCAO-SCF-MO method and the 6-31G extended basis set, the CN radical and its poss...
Author Institution: Department of Basic Science, The University of Tokyo; Department of Chemistry, K...
Electronic interactions in disubstituted radicals CHXY (X, Y is F, OH or NH<SUB>2</SUB>) have been p...
The performance of a variety of theoretical methods in computing stabilization energies of the subst...
We carried out a detailed quantum mechanical study of the unimolecular decomposition mechanism of py...
The equilibrium structures and vibrational frequencies of some disubstituted propyl radicals, especi...
Density functional theory has been used to investigate the geometries, vibrational frequencies, rota...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
Based on the C2v symmetry, the low-lying electronic states of the KCCH radical was studied in the co...
The performance of a variety of DFT functionals (BLYP, PBE, B3LYP, B3P86, KMLYP, B1B95, MPWPW91, MPW...
International audienceHigh-level ab initio calculations have been used to construct linear free-ener...
The stabilization energy of the aminopropynyl radical, H 2NĊH≡CH, was measured by using an e.s.r. te...
Radical chemistry has always been a very active area of research. This is due to the fact that radic...
The performances of a number of theoretical methods in the calculation of N-H bond dissociation ener...
The molecular structures and energetics of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and the...
Using the ab initio LCAO-SCF-MO method and the 6-31G extended basis set, the CN radical and its poss...
Author Institution: Department of Basic Science, The University of Tokyo; Department of Chemistry, K...
Electronic interactions in disubstituted radicals CHXY (X, Y is F, OH or NH<SUB>2</SUB>) have been p...
The performance of a variety of theoretical methods in computing stabilization energies of the subst...
We carried out a detailed quantum mechanical study of the unimolecular decomposition mechanism of py...
The equilibrium structures and vibrational frequencies of some disubstituted propyl radicals, especi...
Density functional theory has been used to investigate the geometries, vibrational frequencies, rota...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
Based on the C2v symmetry, the low-lying electronic states of the KCCH radical was studied in the co...
The performance of a variety of DFT functionals (BLYP, PBE, B3LYP, B3P86, KMLYP, B1B95, MPWPW91, MPW...
International audienceHigh-level ab initio calculations have been used to construct linear free-ener...
The stabilization energy of the aminopropynyl radical, H 2NĊH≡CH, was measured by using an e.s.r. te...
Radical chemistry has always been a very active area of research. This is due to the fact that radic...
The performances of a number of theoretical methods in the calculation of N-H bond dissociation ener...
The molecular structures and energetics of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and the...
Using the ab initio LCAO-SCF-MO method and the 6-31G extended basis set, the CN radical and its poss...
Author Institution: Department of Basic Science, The University of Tokyo; Department of Chemistry, K...
Electronic interactions in disubstituted radicals CHXY (X, Y is F, OH or NH<SUB>2</SUB>) have been p...