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 HNNO+ (Nitrous oxide, N-protonated)


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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000577 -0.005439 -0.005439 -0.003432 -0.009818 -0.009969 -0.010656 -0.056670 -0.056850 -0.025115 -0.051578 -0.006959 -0.042892 -0.007958 -0.049212
MP3=FULL         -0.009374   -0.010180       -0.053156 -0.006468 -0.043800    
MP4=FULL   -0.005127     -0.009198       -0.058257     -0.006354 -0.043270 -0.007326 -0.049996
B2PLYP=FULL -0.000173 -0.001604 -0.001604 -0.001010 -0.002891 -0.002935 -0.003130 -0.016067 -0.016118 -0.007263 -0.014633 -0.002046 -0.012399 -0.002341 -0.014193
Quadratic configuration interaction QCISD(TQ)=FULL         -0.009276   -0.010093         -0.006364 -0.043561 -0.007348 -0.043239
Coupled Cluster CCSD=FULL         -0.009206         -0.025285 -0.053005 -0.006299 -0.043297 -0.007279 -0.050069
CCSD(T)=FULL         -0.009266           -0.053302 -0.006364 -0.043517 -0.007347 -0.050298
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 aug-cc-pVDZ aug-cc-pVTZ