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 SOF4 (Sulfur tetrafluoride oxide)

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.001444 -0.015377 -0.023199 -0.009455 -0.027113 -0.027113 -0.029700 -0.214799 -0.214799 -0.057052 -0.115637 -0.019098 -0.104118 -0.024975 -0.117291  
MP3=FULL         -0.025732   -0.028295       -0.116629 -0.017669 -0.102804     -0.166262
MP4=FULL   -0.014034     -0.025860       -0.215690     -0.017652 -0.103514 -0.023449   -0.168079
B2PLYP=FULL -0.000439 -0.004536 -0.006909 -0.002786 -0.008005 -0.008005 -0.008754 -0.061175 -0.061175 -0.016743 -0.032893 -0.005618 -0.030198 -0.007354 -0.033924 -0.048563
Coupled Cluster CCSD=FULL         -0.025489         -0.055382 -0.116301 -0.017380 -0.102237 -0.023244   -0.165785
CCSD(T)=FULL         -0.025890           -0.117214 -0.017691 -0.103528 -0.023565   -0.167707
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z