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 H2COO+ (dioxymethyl 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 -0.000574 -0.005188 -0.005188 -0.003311 -0.009477 -0.009801 -0.010507 -0.055269 -0.055579 -0.020531 -0.066634 -0.050709 -0.006481 -0.040230 -0.086743 -0.007492 -0.046190 -0.088221
MP3=FULL         -0.009072   -0.010105       -0.068569 -0.052407 -0.006030 -0.040675        
MP4=FULL   -0.004906     -0.009099       -0.057083   -0.068862   -0.006005 -0.040721   -0.007005 -0.047073  
B2PLYP=FULL -0.000167 -0.001525 -0.001525 -0.000973 -0.002785 -0.002878 -0.003081 -0.015646 -0.015739 -0.005932 -0.018956 -0.014377 -0.001902 -0.011607   -0.002198 -0.013290  
Quadratic configuration interaction QCISD(TQ)=FULL                     -0.069896         -0.006950    
Coupled Cluster CCSD=FULL         -0.008936         -0.020301 -0.068141 -0.052227 -0.004246 -0.040275 -0.089082 -0.006850 -0.046626 -0.090615
CCSD(T)=FULL         -0.009051           -0.068775 -0.052527 -0.005964 -0.040671 -0.089801 -0.006959 -0.047020 -0.090438
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