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 BH3 (boron trihydride)

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.000520 -0.001153 -0.001153 -0.001177 -0.004325 -0.004744 -0.004829 -0.016946 -0.017036 -0.004728 -0.015774 -0.001792 -0.012897 -0.025281 -0.002168 -0.015804 -0.025832   -0.033414 -0.044278
MP3=FULL         -0.004442   -0.006049                          
MP4=FULL   -0.001134     -0.004460       -0.018277     -0.001733 -0.013639   -0.002123 -0.016889        
Coupled Cluster CCSD=FULL         -0.004406           -0.016959 -0.001690 -0.013493 -0.026939 -0.002073 -0.016733 -0.027526      
CCSD(T)=FULL         -0.004456           -0.017055 -0.001722 -0.013622 -0.027173 -0.002110 -0.016871 -0.027763 -0.013622 -0.036093 -0.046982
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ