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 Li2O (dilithium oxide)

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 cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.000766 -0.002510 -0.002510 -0.001861 -0.005009 -0.005009 -0.013348 -0.046370 -0.046370 -0.013223 -0.053408 -0.043260 -0.003282 -0.039634 -0.065954 -0.018989 -0.045340 -0.071283 -0.039634
MP3=FULL         -0.004877   -0.024641       -0.058167 -0.047032 -0.003176 -0.043556          
MP4=FULL   -0.002499     -0.004760       -0.051369   -0.058741   -0.003070 -0.044097   -0.021260 -0.050256    
B2PLYP=FULL -0.000264 -0.000777 -0.000777 -0.000589 -0.001568 -0.001568 -0.004171 -0.013638 -0.013638 -0.004074 -0.015817 -0.012718 -0.001021 -0.011943   -0.005921 -0.013722    
Quadratic configuration interaction QCISD(T)=FULL         -0.004843           -0.058980   -0.003109 -0.044320   -0.021808 -0.050699    
QCISD(TQ)=FULL         -0.004887           -0.059068   -0.003139 -0.044392 -0.075589 -0.021997 -0.050839    
Coupled Cluster CCSD=FULL         -0.004818         -0.013555 -0.058595 -0.047619 -0.003099 -0.044041 -0.071979 -0.021903 -0.050477 -0.078327  
CCSD(T)=FULL         -0.004850           -0.058982 -0.047785 -0.003113 -0.044327 -0.072525 -0.021832 -0.050716 -0.078775  
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 cc-pV(T+d)Z