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 SiS2 (Silicon disulfide)

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 cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.004210 -0.016465 -0.039816 -0.010443 -0.032873 -0.032873 -0.035259   -0.365157 -0.064617 -0.090143 -0.020349 -0.129969 -0.023702 -0.138615 -0.312037 -0.980124 -0.981232
MP3=FULL         -0.030789   -0.033144       -0.087980 -0.018333 -0.126677     -0.307382 -0.979583  
MP4=FULL   -0.015525     -0.031552       -0.364483     -0.018928 -0.129959 -0.022314 -0.138675 -0.313072 -0.986997 -0.988086
B2PLYP=FULL -0.001384 -0.005126 -0.012220 -0.003244 -0.010063 -0.010063 -0.010791 -0.105860 -0.105860 -0.019637 -0.026901 -0.006299 -0.039091 -0.007323 -0.041582 -0.092244 -0.281107  
Quadratic configuration interaction QCISD(TQ)=FULL         -0.031217   -0.033634         -0.018689 -0.125501 -0.022001 -0.138956      
Coupled Cluster CCSD=FULL         -0.030480           -0.087866 -0.018119 -0.126662 -0.021359 -0.135419 -0.307396 -0.977104 -0.978123
CCSD(T)=FULL         -0.031337           -0.089733 -0.018788 -0.129435 -0.022130 -0.138152 -0.312030 -0.985541 -0.986614
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 cc-pCVTZ aug-cc-pCVTZ