egcgallate

b3lyp/6-311g(d,p)

  1. egcgallate_rAlpha.cube
  2. egcgallate_rBeta.cube
  3. egcgallate_rDensity.cube
  4. egcgallate_rHomo.cube
  5. egcgallate_rHomo.cube
  6. egcgallate_rPotential.cube
  7. egcgallate_rSpin.cube
  8. egcgallate_r.fchk
  10. egcgallate_r.out
  12. Raman Spectrum Activity vs Frequency, data.
  13. Infrared Spectrum Intensity vs Frequency, data.
  14. filelisting.txt