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 CH2OH (Hydroxymethyl radical)

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000420 -0.003391 -0.003391 -0.002273 -0.007037 -0.007532 -0.007853 -0.036974 -0.037386 -0.013630 -0.033956 -0.004625 -0.028393 -0.057990 -0.005290 -0.032428 -0.058971
MP3=FULL         -0.006804   -0.018220       -0.035219 -0.004330 -0.028879        
MP4=FULL   -0.003214     -0.006831       -0.038574     -0.004309 -0.028966   -0.004969 -0.033301  
B2PLYP=FULL -0.000127 -0.001004 -0.001004 -0.000673 -0.002071 -0.002212 -0.002306 -0.010493 -0.010619 -0.003946 -0.009653 -0.001361 -0.008199   -0.001558 -0.009339  
Quadratic configuration interaction QCISD(T)=FULL         -0.006802             -0.004282 -0.028903   -0.004938 -0.033238  
QCISD(TQ)=FULL         -0.006801   -0.007609         -0.004279 -0.028911 -0.060133 -0.004933 -0.044051  
Coupled Cluster CCSD=FULL         -0.006730           -0.035143 -0.004230 -0.028665 -0.059755 -0.004878 -0.032990  
CCSD(T)=FULL         -0.006804           -0.035323 -0.004283 -0.028909 -0.060265 -0.004938 -0.033245 -0.086346
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ