National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 ONNO (NO dimer)


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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000535 -0.007097 -0.007097 0.041675 -0.011234 -0.011234 -0.012471 -0.074237 -0.074237 -0.029022 -0.089167 -0.067820 -0.008337 -0.050463 -0.115818 -0.009526 -0.058829 -0.117527 -0.144537 -0.203001 -0.009893 -0.061702
MP3=FULL         -0.010572   -0.029179       -0.091787 -0.069904 -0.007660 -0.051157             -0.009256 -0.063474
MP4=FULL   -0.004488     -0.002201       -0.062022   -0.084446   -0.007393 -0.037264   -0.007995 -0.060452       -0.012502 -0.067000
B2PLYP=FULL -0.000159 -0.002087 -0.002087 -0.001272 -0.003316 -0.003316 -0.003670 -0.021011 -0.021011 -0.008409 -0.025394 -0.019216 -0.002449 -0.014659   -0.002812 -0.017054       -0.002919 -0.017860
Quadratic configuration interaction QCISD(TQ)=FULL         -0.010432   -0.011621       -0.091430   -0.007480 -0.039040   -0.009177 -0.058463          
Coupled Cluster CCSD=FULL         -0.010340         -0.029176 -0.091064 -0.069587 -0.007389 -0.050486 -0.118636 -0.008605 -0.059731 -0.128022     -0.008953 -0.062698
CCSD(T)=FULL         0.678546           -0.091723 -2.316578 0.212684 -0.055136 -0.214289 -0.006065 -0.174947 -0.121341   -0.210062 -0.009015 -0.180889
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ