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 CNF (iso cyanogen fluoride)

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
Moller Plesset perturbation MP2=FULL -0.000600 -0.005256 -0.005256 -0.003507 -0.010311 -0.010311 -0.011225 -0.055888 -0.055888 -0.020964 -0.067336 -0.050889 -0.006342 -0.039308 -0.086893 -0.007435 -0.045573 -0.088365
MP3=FULL         -0.009915   -0.010828       -0.069323 -0.052555 -0.005844 -0.039719        
MP4=FULL   -0.004875     -0.009847       -0.057287   -0.069509   -0.005778 -0.039514   -0.006835 -0.046195  
B2PLYP=FULL -0.000179 -0.001547 -0.001547 -0.001031 -0.003031 -0.003031 -0.003292 -0.015833 -0.015833 -0.006073 -0.019173 -0.014432 -0.001860 -0.011357   -0.002183 -0.013131  
Quadratic configuration interaction QCISD(T)=FULL         -0.009771           -0.069381   -0.005726 -0.039469   -0.006779 -0.046176  
QCISD(TQ)=FULL         -0.009771   -0.010682       -0.069384   -0.005721 -0.039502   -0.006772 -0.046814  
Coupled Cluster CCSD=FULL         -0.009698         -0.020752 -0.068797 -0.052325 -0.005658 -0.039202 -0.088986 -0.006712 -0.045936 -0.090519
CCSD(T)=FULL         -0.009782           -0.069380 -0.052609 -0.005731 -0.039494 -0.089814 -0.006785 -0.046206 -0.091341
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