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 HS- (mercapto anion)


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
Moller Plesset perturbation MP2=FULL -0.000202 -0.005109 -0.012702 -0.003008 -0.010252 -0.010604 -0.011258 -0.120210 -0.120437 -0.019645 -0.166106 -0.028180 -0.006738 -0.034530 -0.058950 -0.007644 -0.036816 -0.059553 -0.099758
MP3=FULL         -0.009520   -0.029131       -0.162935 -0.027311 -0.005998 -0.033079          
MP4=FULL   -0.004712     -0.009618       -0.119805   -0.164596   -0.006104 -0.033876   -0.007061 -0.036226    
B2PLYP=FULL -0.000064 -0.001572 -0.003863 -0.000923 -0.003109 -0.003211 -0.003408 -0.034640 -0.034707 -0.005916 -0.048087 -0.008344 -0.002061 -0.010349   -0.002335 -0.011005    
Quadratic configuration interaction QCISD(TQ)=FULL         -0.009588   -0.010572       -0.164110   -0.006091 -0.033685 -0.058394 -0.006971 -0.035973 -0.058983  
Coupled Cluster CCSD=FULL         -0.009387         -0.017684 -0.162732 -0.027239 -0.005913 -0.033013 -0.057386 -0.006769 -0.035275 -0.057957  
CCSD(T)=FULL         -0.009611           -0.164314 -0.027729 -0.006110 -0.033793 -0.058554 -0.007015 -0.036096 -0.059149  
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