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 NCNH3+ (Cyanamide, 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 -0.000848 -0.005159 -0.005159 -0.003628 -0.011899 -0.012419 -0.012877 -0.056203 -0.056643 -0.026457 -0.051504 -0.007160 -0.043267 -0.008278 -0.051042
MP3=FULL         -0.011581   -0.012572       -0.053531 -0.006705 -0.044324    
MP4=FULL   -0.004883     -0.011533       -0.058628     -0.006648 -0.044341 -0.007756 -0.052706
B2PLYP=FULL -0.000255 -0.001532 -0.001532 -0.001076 -0.003519 -0.003668 -0.003802 -0.016017 -0.016145 -0.007693 -0.014689 -0.002124 -0.012588 -0.002457 -0.014787
Coupled Cluster CCSD=FULL         -0.011383         -0.026796 -0.053366 -0.006517 -0.043922 -0.007613 -0.052332
CCSD(T)=FULL         -0.011515           -0.053702 -0.006614 -0.044316 -0.007722 -0.052706
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