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 NaH+ (sodium hydride 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.038333 -0.000888 -0.001025 -0.001360 -0.001558 -0.001572 -0.001655 -0.129835 -0.129867 -0.006329 -0.074166 -0.000925 -0.009733 -0.010327 -0.001093 -0.010729 -0.012767 -0.009733 -0.278767
MP3=FULL         -0.001457   -0.001554                        
MP4=FULL   -0.000858     -0.001532       -0.131280     -0.000895 -0.010604   -0.001065 -0.011680     -0.285914
B2PLYP=FULL                                     -0.083247
Coupled Cluster CCSD=FULL         -0.001494           -0.075707 -0.000876 -0.010432 -0.011097 -0.001041 -0.011477 -0.013674   -0.282582
CCSD(T)=FULL         -0.001527           -0.077077 -0.000892 -0.010609 -0.011285 -0.001061 -0.011683 -0.013942   -0.285637
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ