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. 2022 Sep 7;18(10):6077–6091. doi: 10.1021/acs.jctc.2c00649

Table 1. Values of the Charge Density (in e/bohr3) for Each Bond Critical Point Identified in Benzene for Named Grid Sizes in QUESTa.

grid coarse standard fine ultrafine Multiwfn
points 102198 222314 420238 971062 82 million
C–H bonds 0.29263 0.29466 0.29448 0.29443 0.29440
  0.29263 0.29466 0.29448 0.29443 0.29443
  0.29263 0.29494 0.29461 0.29478 0.29472
  0.29263 0.29494 0.29461 0.29478 0.29472
  0.29443 0.29494 0.29461 0.29478 0.29476
  0.29443 0.29494 0.29461 0.29478 0.29477
std. dev. 0.00085 0.00013 0.00006 0.00016 0.00016
C–C bonds 0.31146 0.31598 0.31664 0.31673 0.31630
  0.31146 0.31598 0.31664 0.31673 0.31630
  0.31146 0.31598 0.31664 0.31673 0.31630
  0.31146 0.31598 0.31664 0.31673 0.31630
  0.31640 0.31656 0.31732 0.31693 0.31640
  0.31640 0.31656 0.31732 0.31693 0.31641
std. dev. 0.00233 0.00027 0.00032 0.00009 0.00005
a

The values can be clearly seen to be split into groups of 4 and 2 as a result of the DFT grid breaking sixfold symmetry. The level of theory is as specified in Section 2.5.1 and results using QChem v5.035 and the Multiwfn package v3.836 are also given.