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 C2Cl6 (hexachloroethane)


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 cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.001282 -0.030327 -0.075825 -0.019862 -0.071849 -0.071848 -0.075998 -0.333921 -0.333921 -0.146146 -0.198929 -0.042275 -0.234523 -0.051869 -0.259831 -2.058244
MP3=FULL         -0.065979   -0.090207                  
MP4=FULL   -0.028185     -0.067964                 -0.047678 -0.254836  
B2PLYP=FULL -0.000395 -0.009200 -0.022796 -0.006014 -0.021484 -0.021484 -0.022730 -0.096171 -0.096171 -0.043271 -0.058169 -0.012778 -0.069420 -0.015633 -0.076537  
Coupled Cluster CCSD=FULL         -0.065507         -0.131926 -0.193313     -0.045650 -0.248484  
CCSD(T)=FULL         -0.067005           -0.196398 -0.037784 -0.227417 -0.047125 -0.248750  
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 cc-pCVTZ