td70pHFZp1

Geometry was optimized with B3LYP/6-311G**, charge=+1; and then single point calculation with HF/6-311G**
  1. td70pHFZp1Alpha.cube
  2. td70pHFZp1Beta.cube
  3. td70pHFZp1Density.cube
  4. td70pHFZp1MO192Homom1.cube MO=192
  5. td70pHFZp1Homo.cube MO=193
  6. td70pHFZp1Lumo.cube MO=194
  7. td70pHFZp1Lumop1.cube MO=195
  8. td70pHFZp1Potential.cube
  9. td70pHFZp1Spin.cube
  10. td70pHFZp1.fchk
  11. td70pHFZp1.gjf
  12. td70pHFZp1.OrbitalEnergies_s.JPG
  13. td70pHFZp1Charges01_s.JPG
  14. HOMO -1 td70pHFZp1MO192Homom1_00_s.JPG
         		td70pHFZp1MO192Homom1_02_s.JPG
    HOMO td70pHFZp1Homo_s.JPG
         		td70pHFZp1Homo_02_s.JPG
    LUMO td70pHFZp1Lumo_s.JPG
         		td70pHFZp1Lumo_02_s.JPG
    LUMO +1 td70pHFZp1Lumop1_s.JPG
         		td70pHFZp1Lumop1_02_s.JPG
  15. td70pHFZp1.log
  16. td70pHFZp1.OrbitalEnergies.opj
  17. td70pHFZp1.out
  18. filelisting.txt
  19. td70pHFZp1.txt