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. 2017 Jun 1;146(21):214106. doi: 10.1063/1.4984322

TABLE VI.

Mean absolute and maximum errors (in kJ/mol) in the (T) contribution to the reaction energies (ΔE(T)) for the NWH test set compared to our previous LNO-CCSD(T) results used as reference.

Basis set TLT MAE MAX
cc-pVTZ 10−3 0.0073 0.040
10−2 0.073 0.40
T0′ 0.39 1.9
aug-cc-pVTZ 10−3 0.0070 0.030
10−2 0.054 0.34
T0′ 0.41 2.0
cc-pVQZ 10−3 0.0040 0.025
10−2 0.020 0.058
T0′ 0.40 1.9