Journal of Chemical Physics, Vol.102, No.4, 1689-1698, 1995
Density-Functional Methods Give Accurate Vibrational Frequencies and Spin-Densities for Phenoxyl Radical
Keywords:MOLECULAR ELECTRONIC WAVEFUNCTIONS;PLESSET PERTURBATION-THEORY;RESONANCE RAMAN-SPECTRUM;SPACE SCF METHOD;CORRELATION-ENERGY;GAUSSIAN-1 THEORY;FORCE-CONSTANTS;DERIVATIVES;EXCHANGE;THERMOCHEMISTRY