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 CH2CS (Thioketene)

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001410 -0.008594 -0.016557 -0.005943 -0.020799 -0.021160 -0.022086 -0.157586 -0.157861 -0.037068 -0.210870 -0.062472 -0.011926 -0.065362 -0.114863 -0.013535 -0.073707 -0.116840 -0.130918 -0.139223 -0.014198 -0.076173
MP3=FULL         -0.019830   -0.021105       -0.209300 -0.063158 -0.010870 -0.064755         -0.129438 -0.138160 -0.013067 -0.076030
MP4=FULL   -0.008195     -0.020163       -0.159032   -0.211630   -0.011108 -0.065903   -0.012725 -0.074725   -0.131195 -0.139989 -0.013384 -0.077283
B2PLYP=FULL -0.000443 -0.002620 -0.005020 -0.001805 -0.006243 -0.006347 -0.006625 -0.045364 -0.045447 -0.011049 -0.061008 -0.018194 -0.003622 -0.019346   -0.004107 -0.021731   -0.038379 -0.040750 -0.004305 -0.022436
Quadratic configuration interaction QCISD(T)=FULL         -0.020018           -0.211153   -0.010989 -0.065640   -0.012589 -0.074440   -0.130836 -0.139611 -0.013243 -0.076992
Coupled Cluster CCSD=FULL         -0.019624         -0.034878 -0.208936 -0.063054 -0.010687 -0.064523 -0.115449 -0.012246   -0.117468 -0.129135 -0.137849 -0.012884 -0.075802
CCSD(T)=FULL         -0.020016           -0.211111 -0.063862 -0.010984 -0.065617 -0.117288 -0.012579 -0.074413 -0.119325 -0.130805 -0.139577 -0.013233 -0.076964
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ