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 H3S+ (Sulfonium cation)

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.001018 -0.005135 -0.012729 -0.003088 -0.010302 -0.011409 -0.012019 -0.120116 -0.120755 -0.020494 -0.166251 -0.028810 -0.007800 -0.037409 -0.059963 -0.009371 -0.041219 -0.061004 -0.055028 -0.102273 -0.106048 -0.212261 -0.330461
MP3=FULL         -0.009676   -0.011344       -0.163720 -0.028051 -0.007147 -0.036230         -0.053450 -0.100737 -0.104530 -0.212172 -0.330141
MP4=FULL   -0.004791     -0.009775       -0.120217   -0.165133   -0.007276 -0.036939   -0.008837 -0.040801   -0.053740 -0.101941 -0.105787 -0.212594 -0.332027
B2PLYP=FULL -0.000323 -0.001582 -0.003875 -0.000951 -0.003130 -0.003447 -0.003630 -0.034618 -0.034807 -0.006175 -0.048139 -0.008532 -0.002375 -0.011170   -0.002849 -0.012254   -0.016189 -0.030020 -0.031088 -0.060698 -0.094428
Quadratic configuration interaction QCISD(T)=FULL         -0.009764           -0.164929   -0.007257 -0.036869   -0.008814 -0.040719   -0.053680 -0.101759 -0.105591 -0.212519 -0.331711
QCISD(TQ)=FULL         -0.009742           -0.164747       -0.058221 -0.008774 -0.040604            
Coupled Cluster CCSD=FULL         -0.009519         -0.018799 -0.163343 -0.027932 -0.007025 -0.036050 -0.058672 -0.008541 -0.039854 -0.059696 -0.053081 -0.100400 -0.104177 -0.211533 -0.329139
CCSD(T)=FULL         4.359957           -0.164913 -0.028472 -0.007254 -0.036856   -0.008808     -0.053675 -0.101736 -0.105565 -0.212513 -0.331694
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ