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 Ge+ (Germanium 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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000449 -0.003289 -0.009669 -0.012494 -0.027441 -0.027441 -0.028056 -0.390944 -0.390944 -0.085547 -0.436629 -0.139259 -0.007996 -0.056599 -0.073520 -0.009285 -0.058938 -0.074084 -0.009606 -0.059573
MP3=FULL         -0.027453   -0.028065                          
MP4=FULL   -0.003193     -0.028927       -0.375745       -0.007986 -0.056105   -0.009282 -0.058345      
B2PLYP=FULL -0.000165 -0.001003 -0.003081 -0.003838 -0.009077 -0.009077 -0.009262 -0.118077 -0.118077 -0.028030 -0.131803 -0.041959 -0.002590 -0.017531   -0.002990 -0.018224   -0.003089 -0.018412
Quadratic configuration interaction QCISD(T)=FULL         -0.028708           -0.404256   -0.007817 -0.052720   -0.009066 -0.054836   -0.009375 -0.055410
Coupled Cluster CCSD=FULL         -0.027774         -0.081495 -0.397741 -0.120812 -0.007385 -0.050287 -0.064276 -0.008561 -0.052380 -0.064779 -0.008853 -0.052949
CCSD(T)=FULL         -0.028661           -0.403811 -0.123013 -0.007798 -0.052505 -0.066532 -0.009042 -0.054618 -0.067042 -0.009349 -0.055192
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