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 NNOH+ (Nitrous Oxide, O-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 -0.000552 -0.005401 -0.005401 -0.003400 -0.009439 -0.009560 -0.010299 -0.056343 -0.056431 -0.024325 -0.051389 -0.006717 -0.041256 -0.007630 -0.047566
MP3=FULL         -0.008909   -0.009771       -0.052950 -0.006210 -0.041868    
MP4=FULL   -0.005025     -0.008852       -0.057780     -0.006130 -0.041659 -0.007022 -0.048388
B2PLYP=FULL -0.000166 -0.001590 -0.001590 -0.000999 -0.002775 -0.002810 -0.003023 -0.015959 -0.015985 -0.007033 -0.014570 -0.001975 -0.011946 -0.002242 -0.013732
Quadratic configuration interaction QCISD(TQ)=FULL         -0.008807   -0.009671         -0.006091 -0.041667 -0.006971 -0.045332
Coupled Cluster CCSD=FULL         -0.008717         -0.024312 -0.052732 -0.006018 -0.041332 -0.006890 -0.048047
CCSD(T)=FULL         -0.008821           -0.053054 -0.006104 -0.041681 -0.006987 -0.048413
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