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 C9H20 (Nonane)

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
Moller Plesset perturbation MP2=FULL -0.004291 -0.015079 -0.015079 -0.012285 -0.043306 -0.046878 -0.047523 -0.167717 -0.170470 -0.080479 -0.153999 -0.024023 -0.145454
MP4=FULL   -0.014484     -0.043084       -0.178279     -0.022670  
B2PLYP=FULL -0.001300 -0.004513 -0.004513 -0.003670 -0.012801 -0.013825 -0.014016 -0.048021 -0.048845 -0.023355 -0.044161 -0.007157 -0.042157
Coupled Cluster CCSD=FULL         -0.042505         -0.081278 -0.161242 -0.022210 -0.149539
CCSD(T)=FULL         -0.042995           -0.110101 -0.022540  
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