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 CH2CHO (Vinyloxy radical)


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) cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2=FULL -0.000833 -0.004972 -0.004972 -0.003546 -0.012002 -0.012509 -0.012944 -0.055554 -0.055979 -0.021582 -0.006942 -0.043330  
MP3=FULL         -0.011721   -0.023281            
Coupled Cluster CCSD(T)=FULL         2.222614               -0.007477
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ