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 C2H5CN (ethyl cyanide)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001521 -0.006612 -0.006612 -0.005086 -0.017900 -0.018806 -0.019207 -0.074465 -0.075179 -0.034002 -0.088582 -0.068118 -0.009849 -0.060357 -0.113177 -0.011422 -0.071134 -0.115649 -0.011808 -0.073537
MP3=FULL             -0.026561                          
B2PLYP=FULL -0.000461 -0.001977 -0.001975 -0.001518 -0.005304 -0.005564 -0.005682 -0.021295 -0.021509 -0.009916 -0.025482 -0.019499 -0.002938 -0.017557   -0.003406 -0.020617   -0.003519 -0.021301
Quadratic configuration interaction QCISD(T)=FULL         -0.017628           -0.092705   -0.009180 -0.062358   -0.010739 -0.074044      
Coupled Cluster CCSD=FULL         -0.017435         -0.034357 -0.091783 -0.071079 -0.009044 -0.061803   -0.010582 -0.073468      
CCSD(T)=FULL         -0.017637           -0.092685 -0.071530 -0.009183 -0.062362   -0.010741 -0.074049      
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 daug-cc-pVDZ daug-cc-pVTZ