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 H2SeO4 (Selenic acid)


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 -0.000689 -0.011646 -0.019039 -0.018402 -0.048637 -0.048978 -0.051888 -0.447465 -0.447798 -0.139265 -0.141217 -0.020737 -0.107697 -0.027012 -0.126546
MP3=FULL         -0.045842   -0.111087                
MP4=FULL   -0.011084     -0.047518       -0.431698     -0.019276 -0.100929    
Coupled Cluster CCSD=FULL         -0.046104           -0.133387 -0.018618 -0.101464    
CCSD(T)=FULL         -0.047288           -0.135643 -0.019186 -0.104279    
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