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 cation)


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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.001189 -0.006724 -0.014401 -0.004368 -0.015159 -0.016084 -0.016724 -0.138628 -0.139267 -0.028519 -0.045713 -0.009677 -0.051888 -0.087771 -0.011328 -0.058018 -0.089336 -0.377709
MP3=FULL         -0.014526   -0.016066       -0.045871 -0.008953 -0.051318         -0.379459
MP4=FULL   -0.006395     -0.014657       -0.139652     -0.009071 -0.052142   -0.010714 -0.058546   -0.381575
B2PLYP=FULL -0.000374 -0.002058 -0.004380 -0.001334 -0.004569 -0.004834 -0.005027 -0.039922 -0.040114 -0.008525 -0.013381 -0.002943 -0.015386   -0.003439 -0.017138   -0.107855
Quadratic configuration interaction QCISD(TQ)=FULL         -0.014589   -0.016134         -0.008994 -0.051442   -0.010620 -0.057640    
Coupled Cluster CCSD=FULL         -0.014330         -0.026887 -0.045739 -0.008784 -0.051074 -0.087817 -0.010381 -0.057408   -0.378321
CCSD(T)=FULL         -0.014612           -0.046364 -0.009023 -0.051989 -0.089227 -0.010657 -0.058377 -0.063258 -0.381165
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ