Pyridine, b3lyp/lanl2dz

  1. Electron density surface mapped by electrostatic potential:
    pyrZMEDSMES.jpg
  2. pyrZMEDSMES.bmp
  3. pyrZMEDSMES_s.bmp
  4. pyrZM.fchk
  5. pyrZM.gjf
  6. pyrZM.last.xyz

    7. Default calculation tight

  7. pyrZM.log

    8. Very tight optimization

  8. pyrZMRaman.gjf
  9. pyrZMRaman.log

    10. Harmonic frequencies (cm-1), Raman scattering activities (A4/AMU)

  10. Very tight optimization: pyrZMRaman.RamanActiv.txt
  11. Default optimization: pyrZM.NoVTight.RamanActiv.txt
  12. Microcal Origin file: pyrZm.opj
  13. PDF file (Print option): Raman Spectrum.pdf