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ADF LOGO > Output > Properties > Aromaticity Index,显示:
Aromaticity Index Iring: PCCP 2, 3381 (2000) MCI: JPOC 18, 706 (2005) ----------------------------------------- Atom N(Sij) loc. deloc. ----------------------------------------- 1 6.02341 3.96403 4.11876 2 6.01852 3.96079 4.11546 3 6.01852 3.96079 4.11546 4 6.02341 3.96403 4.11876 5 5.98861 3.87408 4.22906 6 5.98861 3.87408 4.22906 7 6.02341 3.96403 4.11876 8 6.01852 3.96079 4.11546 9 6.01852 3.96079 4.11546 10 6.02341 3.96403 4.11876 11 0.97905 0.42366 1.11077 12 0.98479 0.43060 1.10838 13 0.98479 0.43060 1.10838 14 0.97905 0.42366 1.11077 15 0.97905 0.42366 1.11077 16 0.98479 0.43060 1.10838 17 0.98479 0.43060 1.10838 18 0.97905 0.42366 1.11077 =========================================== Ring Iring MCI Atoms ------------------------------------------- 1 0.02780338 0.03876426 1 2 3 4 5 6 2 0.02780338 0.03876426 5 6 7 8 9 10
得到了两个环的Iring和MCI信息。