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 CHBrCHBr (Ethene, 1,2-dibromo-, (E)-)

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 -0.000918 -0.010107 -0.023956 -0.024368 -0.065055 -0.065488 -0.067378 -0.826336 -0.826700 -0.183881 -0.928594 -0.165485 -0.021137 -0.123009 -0.218626 -0.026241 -0.140315 -0.225131
MP3=FULL         -0.061223   -0.063493       -0.829493 -0.145359 -0.018700 -0.110947        
MP4=FULL   -0.009659     -0.063268       -0.781200   -0.877785   -0.020066 -0.120269   -0.025181    
B2PLYP=FULL -0.000283 -0.003056 -0.007300 -0.007187 -0.019855 -0.019980 -0.020536 -0.242353 -0.242462 -0.056353 -0.272476 -0.048862 -0.006475 -0.036682   -0.008017 -0.041638  
Quadratic configuration interaction QCISD(T)=FULL         -0.062739           -0.863904   -0.019695 -0.117287   -0.024661 -0.134189  
Coupled Cluster CCSD=FULL         -0.061423         -0.171354 -0.854700 -0.150591 -0.018840 -0.113708   -0.023589 -0.130495  
CCSD(T)=FULL         -0.062697           -0.863574 -0.154347 -0.019674 -0.117116 -0.088298 -0.024618 -0.134701  
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