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 C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)


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 -0.004093 -0.015404 -0.015404 -0.012555 -0.044667 -0.046002 -0.047156 -0.168697 -0.169884 -0.075345 -0.153674 -0.022752 -0.140138
MP3=FULL         -0.044063   -0.066704            
MP4=FULL   -0.014806     -0.043309       -0.177587     -0.021417 -0.143267
Coupled Cluster CCSD=FULL         -0.043609           -0.160702 -0.020898  
CCSD(T)=FULL         -0.044006           -0.152489 -0.021252  
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