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 SF3 (Sulfur trifluoride)

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 -0.000503 -0.011055 -0.018936 0.013006 -0.019115 -0.019115 -0.021073 -0.176887 -0.176887 -0.039806 -0.080402 -0.013388 -0.074831 -0.153630 -0.016528 -0.082928 -0.155553 -0.139354 -0.493724
MP3=FULL         -0.018005   -0.055594                        
MP4=FULL   -0.010179     -0.018093       -0.177035     -0.012352 -0.074107   -0.015429 -0.082334   -0.139443 -0.500425
Coupled Cluster CCSD=FULL         -0.017758           -0.080344 -0.012102 -0.072996   -0.015226 -0.081352   -0.137512 -0.492719
CCSD(T)=FULL         -0.018062           -0.081072 -0.012342 -0.074068 -0.155738 -0.015477 -0.082388 -0.137798 -0.139105 -0.499726
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