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 HCCCN+ (Cyanoacetylene cation)


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
Moller Plesset perturbation MP2=FULL -0.001386 -0.006578 -0.006578 -0.005077 -0.018548 -0.018718 -0.019503 -0.074409 -0.074644 -0.032976 -0.088868 -0.067927 -0.009285 -0.058508 -0.112045 -0.010924 -0.069434 -0.114423
MP3=FULL         -0.018232   -0.022846       -0.092285 -0.070973 -0.008724 -0.060024        
MP4=FULL   -0.006299     -0.018292       -0.077835   -0.093138   -0.008713 -0.060370   -0.006096 -0.072126  
B2PLYP=FULL -0.000423 -0.001960 -0.001960 -0.001506 -0.005385 -0.005431 -0.005640 -0.021223 -0.021294 -0.009242 -0.025393 -0.019364 -0.002713 -0.016740   -0.003183 -0.019758  
Coupled Cluster CCSD=FULL         -0.017670         -0.031706 -0.091331 -0.070574 -0.008313 -0.058698 -0.115900 -0.009865 -0.071004 -0.118443
CCSD(T)=FULL         -0.017929           -0.092365 -0.071099 -0.008489 -0.059295 -0.116754 -0.010064 -0.070796 -0.125617
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