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 CH3SH (Methanethiol)


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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001063 -0.006802 -0.014505 -0.004415 -0.015215 -0.016152 -0.016787 -0.138735 -0.139388 -0.028819 -0.188425 -0.045707 -0.009777 -0.051948 -0.088018 -0.011394 -0.058048 -0.089580 -0.057400 -0.117237 -0.123243 -0.214818 -0.346575 -0.011803 -0.059910
MP3=FULL         -0.014423   -0.018866         -0.045678 -0.008913 -0.051073         -0.055224 -0.115700 -0.121929 -0.214314 -0.346253    
MP4=FULL   -0.006387     -0.014593       -0.139640       -0.009059 -0.052015   -0.010688 -0.058397   -0.055610 -0.117222 -0.123530 -0.214797 -0.348417    
B2PLYP=FULL -0.000331 -0.002079 -0.004404 -0.001345 -0.004579 -0.004848 -0.005039 -0.039945 -0.040140 -0.008595 -0.054515 -0.013376 -0.002968 -0.015398   -0.003455 -0.017139   -0.016883 -0.034366 -0.036074 -0.061442 -0.099089 -0.003577 -0.017675
Quadratic configuration interaction QCISD(TQ)=FULL         -0.014520   -0.016070           -0.008985 0.032287   -0.010577 0.023357                
Coupled Cluster CCSD=FULL         -0.014255         -0.026910   -0.045581 -0.008767 -0.050909 -0.087719 -0.010330 -0.057216 -0.089287 -0.054913 -0.115443 -0.121670 -0.213696 -0.345276    
CCSD(T)=FULL         -0.014549             -0.046218 -0.009016 -0.051851 -0.089174 -0.010623 -0.058209 -0.090765 -0.055508 -0.116919 -0.123206 -0.214679 -0.347996    
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ