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 HOCH (hydroxycarbene)

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
Moller Plesset perturbation MP2=FULL -0.000419 -0.003374 -0.003374 -0.002261 -0.006841 -0.007115 -0.007469 -0.036728 -0.036983 -0.012841 -0.033629 -0.004288 -0.026357 -0.056752 -0.004927 -0.030860 -0.057701
MP3=FULL         -0.006573   -0.017238                    
MP4=FULL   -0.003142     -0.006577       -0.038059     -0.003920 -0.026640   -0.004549 -0.031481  
Coupled Cluster CCSD=FULL         -0.006449           -0.034701 -0.003828 -0.026331 -0.058282 -0.004446 -0.031179 -0.059268
CCSD(T)=FULL         -0.006538           -0.034906 -0.003885 -0.026588 -0.058840 -0.004512 -0.031435 -0.059835
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