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 SF5Cl (sulfur chloropentafluoride)


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 aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.001561 -0.020141 -0.035275 -0.012553 -0.037467 -0.037466 -0.041138 -0.264541 -0.264541 -0.076267 -0.143510 -0.025165 -0.139206 -0.032433 -0.155465 -0.273085 -0.277795
MP3=FULL         -0.035063   -0.038689       -0.143222 -0.022851 -0.135699     -0.268626 -0.273416
MP4=FULL   -0.018354     -0.035466       -0.265047     -0.023062 -0.137344 -0.030233 -0.153952 -0.272011 -0.276850
B2PLYP=FULL -0.000468 -0.005970 -0.010536 -0.003719 -0.011104 -0.011104 -0.012165 -0.075485 -0.075485 -0.022452 -0.041043 -0.007454 -0.040573 -0.009594 -0.045140 -0.079410 -0.080736
Coupled Cluster CCSD=FULL         -0.034768           -0.142838 -0.022538 -0.135119 -0.029693 -0.152540 -0.268099 -0.272866
CCSD(T)=FULL         -0.035421           -0.144205 -0.023050 -0.137168 -0.030256 -0.085308 -0.271292 -0.276106
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 aug-cc-pV(T+d)Z