Skip to main content
. Author manuscript; available in PMC: 2015 Jul 31.
Published in final edited form as: J Phys Chem A. 2015 May 18;119(22):5865–5882. doi: 10.1021/acs.jpca.5b03159

Table 1.

Atomic charge fluctuation (a.u.) among different basis sets and density functionals measured by Eq. 20.

charge definition Löwdin Mulliken Becke Hirshfeld (CM5) Hirshfeld-I NPA CHELPG MK-ESP
χ basis 0.1617 0.1790 0.0031 0.0039 0.0295 0.0234 0.0253 0.0302
χ functional 0.0016 0.0050 0.0014 0.0014 0.0067 0.0019 0.0039 0.0039