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. 2022 Dec 28;19(1):174–189. doi: 10.1021/acs.jctc.2c01031

Table 7. Errors (in kJ/mol) of Approximate CCSD(F12*)(T+) Energy Differences Using the Cost-Reduction Techniques Developed with the Default Thresholds with Respect to CCSD(F12*)(T+) and CBS CCSD(T) (in Parentheses) Reference Values for the KAW Test Seta.

    Approximation
Basis set Error FNO +NAF(CC) +NAF(F12) +NAB
cc-pVDZ-F12 MAE 1.4 (3.3) 2.3 (3.3) 2.3 (3.3) 2.6 (3.5)
  RMS 2.2 (4.2) 3.1 (4.4) 3.1 (4.4) 3.4 (4.6)
  MAX 7.7(16.8) 9.2(17.3) 9.4(17.2) 11.1(18.1)
cc-pVTZ-F12 MAE 1.0 (1.0) 1.1 (1.0) 1.0 (1.0) 1.0 (1.0)
  RMS 1.4 (1.4) 1.6 (1.3) 1.5 (1.3) 1.5 (1.3)
  MAX 4.4 (4.8) 4.6 (4.3) 4.5 (4.2) 4.5 (3.8)
cc-pVQZ-F12 MAE 0.2 (0.4) 0.2 (0.4) 0.2 (0.4) 0.2 (0.4)
  RMS 0.3 (0.6) 0.3 (0.6) 0.3 (0.6) 0.3 (0.6)
  MAX 1.9 (2.0) 2.4 (2.1) 2.3 (2.1) 2.3 (2.0)
a

See text for explanation.