Supplementary Material
Journal of Computational Chemistry
A Combined Ab Initio and Density Functional Study of
the Ring Chain Tautomerism in Benzofurazan-1-oxide
J. Comput. Chem. 17:1848
Guntram Rauhut
Table I: Selected geometrical parameters of ground state structures. Bond lengths in ˚Angstrøms, angles in degrees.
Structures
3 5a 5b
Parameter RHF MP2 B3-LYP RHF MP2 B3-LYP RHF MP2 B3-LYP r (N1-O1) 1.170 1.226 1.210 1.170 1.227 1.210 1.168 1.226 1.206
Table II: Selected geometrical parameters of transition state structures. Bond lengths in ˚Angstrøms, angles in degrees.
Structures
2 4a 4b