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 CCH2 (vinylidene)


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 aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.000746 -0.003137 -0.003137 -0.002473 -0.008820 -0.009170 -0.009361 -0.036323 -0.036598 -0.012113 -0.004327 -0.027357 -0.004796 -0.032530 -0.027357 -0.069855 -0.094471
MP3=FULL             -0.017666                    
Coupled Cluster CCSD(T)=FULL         -0.008676           -0.003972 -0.028107 -0.004437   -0.028107 -0.073969 -0.098701
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 aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ