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 C3H4O2 (Methyl glyoxal)


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 -0.001467 -0.008560 -0.008560 -0.006063 -0.019820 -0.020538 -0.021335 -0.093218 -0.093802 -0.038980 -0.085109 -0.011777 -0.072060 -0.013847 -0.084303
MP4=FULL   -0.008121     -0.019384       -0.097066     -0.010981 -0.073716 -0.013043  
Coupled Cluster CCSD=FULL         -0.019091           -0.088250 -0.010764      
CCSD(T)=FULL         -0.019321           -0.088777 -0.010924      
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