Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G
The quantitative structure-activity relationship (QSAR) of 16 pyrazole compounds was studied by ab initio method at the HF/3-21G level using Guassian03 soft. Th