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 SiH2F2 (difluorosilane)


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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.003401 -0.009844 -0.016479 -0.006355 -0.016225 -0.016971 -0.018828 -0.161111 -0.161604 -0.034846 -0.210399 -0.067339 -0.012166 -0.085196 -0.110321 -0.015680 -0.093363 -0.115974 -0.142905 -0.427586 -0.016572 -0.097378
MP3=FULL         -0.015701   -0.018326       -0.211127 -0.067999 -0.011572 -0.085022         -0.143973   -0.016008 -0.097563
MP4=FULL   -0.009362     -0.016032       -0.162680   -0.213212   -0.011732 -0.086435   -0.015330 -0.094826   -0.146143 -0.435638 -0.016246 -0.098910
B2PLYP=FULL -0.001109 -0.003011 -0.005070 -0.001945 -0.004942 -0.005161 -0.005716 -0.046708 -0.046859 -0.010524 -0.061244 -0.019592 -0.003698 -0.025266   -0.004758 -0.027607   -0.042219 -0.122563 -0.005031 -0.028757
Coupled Cluster CCSD=FULL         -0.015674         -0.034417 -0.211147 -0.068063 -0.011466 -0.085094 -0.111798 -0.014990 -0.093505 -0.117375 -0.144057 -0.431998 -0.015894 -0.097617
CCSD(T)=FULL         -0.016006           -0.213088 -0.068828 -0.011720 -0.086353 -0.113255 -0.015313 -0.094763 -0.118911 -0.145949 -0.435403 -0.016235 -0.098863
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ