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

International Tables for Crystallography (2006). Vol. B, ch. 3.4, p. 391

Table 3.4.12.1 

D. E. Williamsa

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

Table 3.4.12.1| top | pdf |
Accelerated-convergence results for the Coulombic sum ([n = 1]) of sodium chloride (kJ mol−1, Å): the direct sum plus the constant term

Limit [w = 0.1] [w = 0.15] [w = 0.2] [w = 0.3] [w = 0.4]
6.0 −779.087 −838.145 −860.393 −924.275 −1125.372
8.0 −818.549 −860.194 −863.764 −924.282 −1125.372
10.0 −865.323 −862.818 −863.811 −924.282  
12.0 −861.183 −862.824 −863.811    
14.0 −862.717 −862.828      
16.0 −862.792 −862.828      
18.0 −862.810        
20.0 −862.825