return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 C4H8O2 (Ethyl acetate)


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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001981 -0.010297 -0.010297 -0.007522 -0.024849 -0.026327 -0.027252 -0.112009 -0.113147 -0.049019 -0.102570 -0.014961 -0.090142 -0.017602 -0.105846
MP3=FULL         -0.024291   -0.026708       -0.106703 -0.014053 -0.092276    
MP4=FULL   -0.009811     -0.024397       -0.117295     -0.014013 -0.092576    
B2PLYP=FULL -0.000597 -0.003059 -0.003059 -0.002233 -0.007330 -0.007753 -0.008023 -0.031899 -0.032239 -0.014204 -0.029253 -0.004425 -0.026072 -0.005207 -0.030520
Coupled Cluster CCSD=FULL                     -0.106545 -0.013751 -0.091756    
CCSD(T)=FULL         -0.024329           -0.144745 -0.013937 -0.024510    
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 aug-cc-pVDZ aug-cc-pVTZ