return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For SF5Cl (sulfur chloropentafluoride)

Energies in Hartree
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