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. Author manuscript; available in PMC: 2023 Aug 4.
Published in final edited form as: J Phys Chem A. 2017 May 25;121(22):4379–4387. doi: 10.1021/acs.jpca.7b03195

Table 3:

Matrix (NTN)−1 from Eq. (5) computed for the data set listed in Table 2

C H O N
C 0.005073 −0.003146 −0.001 679 −0.000443
H −0.003146 0.002 544 −0.000692 −0.001579
O −0.001679 −0.000 692 0.037142 −0.008760
N −0.000443 −0.001579 −0.008 760 0.103257