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 6.01557 3.95727 4.11660 2 6.01017 3.95088 4.11859 3 6.01328 3.95669 4.11319 4 6.01281 3.95328 4.11906 5 6.01001 3.95084 4.11834 6 6.01398 3.95708 4.11379 7 6.01038 3.95156 4.11764 8 5.99228 3.87621 4.23215 9 5.99267 3.87592 4.23349 10 6.01036 3.95148 4.11776 11 0.99634 0.43993 1.11282 12 0.98959 0.43341 1.11235 13 0.98694 0.42849 1.11690 14 0.99630 0.43991 1.11278 15 0.98984 0.43363 1.11242 16 0.98619 0.42788 1.11662 17 0.98712 0.42828 1.11769 18 0.98642 0.42808 1.11668 =========================================== Ring Iring MCI Atoms ------------------------------------------- 1 0.02766039 0.03851780 1 2 3 4 9 8 2 0.02789105 0.03886918 5 6 7 8 9 10
得到了两个环的Iring和MCI信息。