National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.10.a.

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For CF3+ (Trifluoromethyl cation)

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000475 -0.007189 -0.007189 -0.004452 -0.012313 -0.012313 -0.013503 -0.075064 -0.075064 -0.029032 -0.067952 -0.008717 -0.053495 -0.010489 -0.060433
MP3=FULL         -0.011716   -0.022075       -0.069636 -0.008050 -0.053475    
MP4=FULL   -0.006715     -0.011874       -0.076515     -0.008096 -0.053564 -0.009890 -0.060940
B2PLYP=FULL -0.000142 -0.002102 -0.002102 -0.001302 -0.003597 -0.003597 -0.003938 -0.021144 -0.021144 -0.008299 -0.019163 -0.002529 -0.015336 -0.003051 -0.017285
Coupled Cluster CCSD=FULL         -0.011672         -0.029088 -0.069580 -0.007955 -0.053162 -0.009719 -0.259010
CCSD(T)=FULL         -0.011795           -0.069887 -0.007134 -0.053579 -0.009826 -0.060986
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ