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. 2021 Jan 5;17(2):860–878. doi: 10.1021/acs.jctc.0c01077

Table 4. Combined FNO and NAF Truncation Errors (in kJ/mol) Including All MP2-Based Corrections for the Atomization Energies of the HEAT and the Ionization Potentials of the VIP Test Sets Using 10–5 FNO and 5 × 10–2 NAF Thresholds.

    all reactions
 no hydrogena
test set basis MAE MAX RMS MAE MAX RMS
HEAT cc-pVTZ 0.84 1.99 0.98 1.12 1.99 1.21
  cc-pVQZ 0.96 2.71 1.20 0.30 0.88 0.39
  CBS(T,Q) 1.34 3.96 1.73 0.57 1.46 0.74
VIP aug-cc-pV(T+d)Z 0.24 0.97 0.37      
a

Calculated from atomization energies excluding hydrogen-containing species.