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 CH3CH2SH (ethanethiol)


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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001536 -0.008522 -0.016267 -0.005833 -0.020109 -0.021403 -0.022088 -0.157411 -0.158357 -0.037887 -0.210662 -0.062849 -0.012462 -0.068169 -0.116469 -0.014657 -0.077616 -0.118882 -0.133512 -0.426061 -0.015203 -0.080044
MP3=FULL         -0.019248   -0.021193       -0.209393 -0.063616 -0.011439 -0.067754         -0.132411 -0.429016 -0.014123 -0.080158
MP4=FULL   -0.008042     -0.019457       -0.159470   -0.211502   -0.011596 -0.070157   -0.013794 -0.078258   -0.134093 -0.431860 -0.014370 -0.081418
B2PLYP=FULL -0.000474 -0.002594 -0.004931 -0.001770 -0.006025 -0.006397 -0.006604 -0.045293 -0.045575 -0.011228 -0.060914 -0.018292 -0.003768 -0.020097   -0.004426 -0.022791   -0.039080 -0.121569 -0.004589 -0.023493
Coupled Cluster CCSD=FULL         -0.019044         -0.036033 -0.209054 -0.063513 -0.011246 -0.067541 -0.117332 -0.013368 -0.077439 -0.119807 -0.132120 -0.428040 -0.013926 -0.080047
CCSD(T)=FULL         -0.019397           -0.211037 -0.064271 -0.011533 -0.069075 -0.119074 -0.013708 -0.104354 -0.119758 -0.133750 -0.404214 -0.014279 -0.105879
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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ