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 C2H5 (Ethyl radical)


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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000808 -0.003167 -0.003166 -0.002512 -0.009065 -0.009958 -0.010070 -0.036694 -0.037383 -0.014584 -0.043452 -0.033773 -0.005069 -0.031022 -0.056231 -0.005645 -0.036159 -0.057442
MP3=FULL         -0.009008   -0.014286       -0.045293 -0.035468 -0.004824 -0.032046        
MP4=FULL   -0.003052     -0.009030       -0.039134   -0.045687   -0.004797 -0.032248   -0.005372 -0.037854  
B2PLYP=FULL -0.000245 -0.000950 -0.000950 -0.000752 -0.002685 -0.002940 -0.002973 -0.010505 -0.010713 -0.004256 -0.012506 -0.009681 -0.001512 -0.009002   -0.001684 -0.010465  
Quadratic configuration interaction QCISD(TQ)=FULL         -0.009013   -0.009999       -0.045390   -0.004766 -0.031960 -0.059184 -0.005336 -0.037814  
Coupled Cluster CCSD=FULL         -0.008915         -0.014588 -0.045184 -0.035423 -0.004702 -0.031893 -0.058609 -0.005266 -0.037455 -0.059890
CCSD(T)=FULL         -0.009013           -0.045591 -0.035631 -0.004771 -0.032175 -0.059184 -0.005342 -0.037776 -0.060473
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ