National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.10.a.

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For C3H8 (Propane)


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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001416 -0.004914 -0.004914 -0.003958 -0.014070 -0.015497 -0.015641 -0.055550 -0.056659 -0.025170 -0.065972 -0.051113 -0.008050 -0.048327 -0.085385 -0.009094 -0.056492 -0.087443 -0.046323 -0.009310 -0.057879
MP3=FULL         -0.013945   -0.019010       -0.068688 -0.053597 -0.007631 -0.049900              
MP4=FULL   -0.004718     -0.014003       -0.059277   -0.069361   -0.007605 -0.050261   -0.008648 -0.059193        
B2PLYP=FULL -0.000428 -0.001471 -0.001471 -0.001182 -0.004162 -0.004570 -0.004613 -0.015904 -0.016236 -0.007319 -0.018988 -0.014657 -0.002399 -0.014014   -0.002710 -0.016342     -0.002773 -0.016736
Coupled Cluster CCSD=FULL         -0.013826         -0.025369 -0.068581 -0.053557 -0.007457 -0.049729   -0.008483 -0.058593        
CCSD(T)=FULL         -0.013978           -0.069218 -0.053885 -0.007565 -0.050167   -0.008604 -0.059089        
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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ