International
Tables for
Crystallography
Volume B
Reciprocal space
Edited by U. Shmueli

© International Union of Crystallography 2006
International Tables for Crystallography (2006). Vol. B. ch. 3.4, p. 386

Table 3.4.2.2 

D. E. Williamsa‡

aDepartment of Chemistry, University of Louisville, Louisville, Kentucky 40292, USA

Table 3.4.2.2 | top | pdf |
Untreated lattice-sum results for the dispersion energy ([n = 6]) of crystalline benzene (kJ mol−1, Å)

Truncation limit Number of molecules Number of terms Calculated energy
6.0 26 524 −69.227
8.0 51 1313 −76.007
10.0 77 2631 −78.179
12.0 126 4718 −79.241
14.0 177 7531 −79.726
16.0 265 11274 −80.013
18.0 344 15904 −80.178
20.0 439 22049 −80.295
Converged value −80.589