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 |