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 OCS (Carbonyl sulfide)


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 cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001030 -0.008643 -0.016566 -0.005573 -0.018848 -0.018848 -0.019984 -0.157850 -0.157850 -0.038551 -0.212006 -0.062583 -0.011373 -0.062438 -0.116503 -0.013430 -0.068970 -0.118225 -0.128060 -0.134512 -0.014277 -0.072428
MP3=FULL         -0.017751   -0.018882       -0.210049 -0.062878 -0.010286 -0.061369         -0.126069 -0.132944 -0.013115 -0.071972
MP4=FULL   -0.008199     -0.018058       -0.158470   -0.212184   -0.010507 -0.062268   -0.012560 -0.069130   -0.127608 -0.134405 -0.013395 -0.072769
B2PLYP=FULL -0.000327 -0.002621 -0.005009 -0.001686 -0.005653 -0.005653 -0.005993 -0.045352 -0.045352 -0.011434 -0.061220 -0.018149 -0.003438 -0.018461   -0.004056 -0.020330   -0.037509 -0.039353 -0.004306 -0.021316
Quadratic configuration interaction QCISD(TQ)=FULL         -0.017918   -0.019055       -0.215212   -0.010389 -0.062061 -0.121871 -0.012422 -0.072513 -0.120097     -0.013248 -0.076130
Coupled Cluster CCSD=FULL         -0.017604         -0.036517 -0.209687 -0.062786 -0.010147 -0.061114 -0.116589 -0.012152 -0.068019 -0.118337 -0.125768 -0.132601 -0.012962 -0.071684
CCSD(T)=FULL         -0.017955           -0.211733 -0.063535 -0.010425 -0.062148 -0.118353 -0.012467 -0.069053 -0.120121 -0.127334 -0.134178 -0.013295 -0.072717
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ