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 C6H6 (Trimethylenecycopropane)


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 -0.002713 -0.010154 -0.010154 -0.008218 -0.029432 -0.030465 -0.031108 -0.112072 -0.112883 -0.047349 -0.102213 -0.015242 -0.093307 -0.017202 -0.110108
MP3=FULL         -0.029090   -0.030793                
MP4=FULL   -0.009755     -0.029217       -0.118078     -0.014357   -0.016316  
B2PLYP=FULL -0.000822 -0.003050 -0.003050 -0.002462 -0.008728 -0.009025 -0.009215 -0.032133 -0.032377 -0.013883 -0.029321 -0.004568 -0.027163 -0.005152 -0.031938
Coupled Cluster CCSD=FULL         -0.028768           -0.106945 -0.014036 -0.095803 -0.015963 -0.113923
CCSD(T)=FULL         -0.029135           -0.107687 -0.014262 -0.096604 -0.016211 -0.114827
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