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. 2017 Feb 28;4(4):044008. doi: 10.1063/1.4977735

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© 2017 Author(s).

2329-7778/2017/4(4)/044008/16

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FIG. 3. — Natural bond orbital (NBO) analysis for benzene, toluene, and p-xylene. The numbers indicate the amount of s-character in the spⁿ-hybrid orbitals relative to the sp²-orbitals of planar benzene (corresponding to the S₀ equilibrium structure). The changes were found to be balanced by equal changes in p-character. See the text for further details.