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. Author manuscript; available in PMC: 2022 Nov 3.
Published in final edited form as: Phys Chem Chem Phys. 2011 Mar 9;13(15):6955–6969. doi: 10.1039/c0cp02487b

Table 6.

Spatially resolved contributions to the dielectric constant: self and cross terms. Above each table the sum of the self terms εdiag and the dielectric constant ε are given for comparison.

xH2O = 1.0, εdiag + 1 = 89.6, ε = 108.8
5ZNF 1st shell 2nd shell bulk
5ZNF 4.4 0.4 0.2 1.6
1st shell 0.4 2.8 1.1 1.7
2nd shell bulk 0.2 1.1 4.6 4.6
bulk 1.6 1.7 4.6 76.8
xH2O = 0.927, εdiag + 1 = 64, ε = 72.8
5ZNF 1st shell 2nd shell bulk
5ZNF 25.0 1.4 0.8 0.1
1st shell 1.4 2.5 0.6 0.1
2nd shell 0.8 0.6 5.6 1.4
bulk 0.1 0.1 1.4 29.9
xH2O = 0.854, εdiag + 1 = 41.1, ε = 41.7
5ZNF 1st shell 2nd shell bulk
5ZNF 15.8 -0.5 -0.1 0.3
1st shell -0.5 1.7 0.2 -0.1
2nd shell -0.1 0.2 4.5 0.5
bulk 0.3 -0.1 0.5 18.1
xH2O = 0.751, εdiag + 1 = 40.5, ε = 39.1
5ZNF 1st shell 2nd shell bulk
5ZNF 24.0 -0.4 0.2 -0.4
1st shell -0.4 1.5 0.1 -0.1
2nd shell -0.2 0.1 4.1 -0.1
bulk -0.4 -0.1 -0.1 9.9
xH2O = 0.675, εdiag + 1 = 30.9, ε = 30.5
5ZNF 1st shell 2nd shell bulk
5ZNF 16.6 0.5 -0.1 -0.3
1st shell 0.5 1.5 -0.1 0.0
2nd shell -0.1 -0.1 3.5 -0.2
bulk -0.3 0.0 -0.2 8.3