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 H2CSH+ (Thioformaldehyde, protonated)


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-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.001281 -0.006759 -0.014547 -0.004400 -0.015355 -0.016101 -0.016769 -0.138656 -0.139185 -0.028515 -0.045551 -0.009683 -0.051456 -0.087281 -0.011258 -0.057068 -0.088761 -0.116729 -0.378015
MP3=FULL         -0.014544   -0.015935       -0.045526 -0.008843 -0.050602         -0.115272 -0.379215
MP4=FULL   -0.006425     -0.014797       -0.139523     -0.009050 -0.051565   -0.010616 -0.057418   -0.116732 -0.381582
B2PLYP=FULL -0.000407 -0.002069 -0.004418 -0.001343 -0.004624 -0.004838 -0.005039 -0.039929 -0.040088 -0.008520 -0.013336 -0.002943 -0.015261   -0.003416 -0.016865   -0.034218 -0.107917
Coupled Cluster CCSD=FULL         -0.014361         -0.026550 -0.045413 -0.008686 -0.050365 -0.086927 -0.010203 -0.056159 -0.088410 -0.114866 -0.378004
CCSD(T)=FULL         -0.014693           -0.046109 -0.008951 -0.051342 -0.088463 -0.010503 -0.057177 -0.089968 -0.116433 -0.381112
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-pV(T+d)Z cc-pCVTZ