Table 2. rmsd and Mean Signed Deviations (MSDs)
in kcal/mol of
and
Terms for the “W4.3” Subset.
| basis set |
a |
b |
||
|---|---|---|---|---|
| rmsd | MSD | rmsd | MSD | |
| neglecting | 0.255 | 0.109 | 0.111 | 0.044 |
| VDZ(p,s) | 0.094 | 0.039 | 0.062 | 0.007 |
| VDZ(d,s) | 0.030 | 0.011 | 0.014 | 0.001 |
| VTZ(d,p) | 0.015 | 0.003 | 0.010 | 0.001 |
| VTZ(f,p) | 0.012 | 0.006 | 0.007 | 0.005 |
| VQZ(g,d) | REF | REF | REF | REF |
/VQZ(g,d) is used as reference.
/VQZ(g,d) is used as reference. A total
of 50 data points are used in all comparisons.

