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 CH3CHOH (1-hydroxy-ethyl radical)

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000909 -0.005045 -0.005045 -0.003614 -0.011859 -0.012711 -0.013103 -0.055669 -0.056353 -0.022481 -0.051037 -0.007268 -0.044341 -0.086402 -0.008341 -0.051419 -0.088214
MP3=FULL         -0.011575   -0.012823       -0.053117 -0.006824 -0.045290        
MP4=FULL   -0.004801     -0.011625       -0.058405     -0.006800 -0.045505   -0.007863 -0.053169  
B2PLYP=FULL -0.000276 -0.001500 -0.001500 -0.001074 -0.003497 -0.003741 -0.003854 -0.015849 -0.016055 -0.006519 -0.014551 -0.002150 -0.012823   -0.002468 -0.014833  
Quadratic configuration interaction QCISD(T)=FULL         -0.011584             -0.006760 -0.045407   -0.007817 -0.053068  
Coupled Cluster CCSD=FULL         -0.011459         -0.022385 -0.053027 -0.006671 -0.045020   -0.007716 -0.052659  
CCSD(T)=FULL         -0.011587           -0.053320 -0.006761 -0.045414   -0.007818 -0.075910  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ