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 C2H6 (Ethane)


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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000933 -0.003231 -0.003231 -0.002586 -0.009226 -0.010307 -0.010404 -0.036863 -0.037687 -0.016000 -0.043822 -0.044344 -0.034002 -0.005407 -0.031972 -0.056978 -0.006007 -0.037527 -0.058257 -0.032225 -0.070636 -0.095204 -0.030726 -0.006152 -0.038259
MP3=FULL   -0.003090 -0.003090 -0.002460 -0.009153 -0.010236 -0.012708 -0.038398 -0.039269 -0.016216     -0.035668 -0.005147 -0.033301   -0.005743 -0.038801           -0.005881 -0.039810
MP4=FULL -0.000846 -0.003103 -0.003102 -0.002462 -0.009187 -0.010263 -0.010351 -0.038577 -0.039439 -0.016303 -0.046099 -0.046688 -0.035889 -0.005112 -0.033271 -0.060177 -0.005714 -0.039359 -0.061476         -0.005860 -0.040133
B2PLYP=FULL -0.000283 -0.000968 -0.000968 -0.000773 -0.002731 -0.003041 -0.003067 -0.010555 -0.010806 -0.004660 -0.012615   -0.009749 -0.001614 -0.009348   -0.001793 -0.010801           -0.001833 -0.011068
Quadratic configuration interaction QCISD(TQ)=FULL         -0.009176   -0.010327             -0.005093 -0.033481   -0.005689 -0.039177              
Coupled Cluster CCSD=FULL -0.000821 -0.003033 -0.003033 -0.002403 -0.009076 -0.010128 -0.010214 -0.038294 -0.039155 -0.016104 -0.045586 -0.046158 -0.035645 -0.005015 -0.032915 -0.059461 -0.005608 -0.038958 -0.060835         -0.005752 -0.039731
CCSD(T)=FULL -0.000834 -0.003080 -0.003080 -0.002443 -0.009172 -0.010240 -0.010327 -0.038525 -0.039408 -0.016270 -0.046002 -0.046593 -0.035857 -0.005086 -0.033207 -0.060008 -0.005686 -0.039289 -0.061372 -0.033482 -0.074886 -0.099656   -0.005832 -0.040062
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ