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 H2O (Water)

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000096 -0.001818 -0.001818 -0.001036 -0.002396 -0.002663 -0.002778 -0.018702 -0.018924 -0.006992 -0.022753 -0.023393 -0.017167 -0.002323 -0.013604 -0.030490 -0.002475 -0.015156 -0.030857 -0.013604 -0.036768 -0.052550 -0.058186 -0.014605 -0.002539 -0.015420
MP3=FULL   -0.001652 -0.001652 -0.000907 -0.002167 -0.002437 -0.002549 -0.018979 -0.019207 -0.006923 -0.023219   -0.017549 -0.002120 -0.013546   -0.002269 -0.015209     -0.038089 -0.053889 -0.059388   -0.002331 -0.015481
MP4=FULL -0.000071 -0.001675 -0.001675 -0.000931 -0.002184 -0.002448 -0.002562 -0.019059 -0.019207 -0.006944 -0.023292 -0.023951   -0.002110 -0.013592 -0.031352 -0.002261 -0.015223 -0.031726   -0.038147 -0.054206 -0.059791   -0.002322 -0.015499
B2PLYP=FULL -0.000028 -0.000528 -0.000528 -0.000300 -0.000693 -0.000769 -0.000802 -0.005261 -0.005326 -0.002001 -0.006429   -0.004837 -0.000671 -0.003901   -0.000716 -0.004337     -0.010273 -0.014766 -0.016337   -0.000734 -0.004412
Quadratic configuration interaction QCISD(T)=FULL         -0.002174   -0.002545       -0.023261     -0.002100 -0.013563 -0.031288 -0.002249 -0.015201 -0.031667   -0.038130 -0.054106 -0.059660   -0.002310 -0.015477
QCISD(TQ)=FULL         -0.002173   -0.002543       -0.023267     -0.002098 -0.013565 -0.031294 -0.002247 -0.015207 -0.031675           -0.002308 -0.015482
Coupled Cluster CCSD=FULL -0.000065 -0.001631 -0.001631 -0.000891 -0.002150 0.019732 0.018868 0.003005 0.004771 -0.006884 -0.023097 -0.023138 -0.017507 -0.002080 -0.013454 -0.031052 -0.002226 -0.015096 -0.031424   -0.038006 -0.053767 -0.059259   -0.002287 -0.015368
CCSD(T)=FULL -0.000070 -0.001665 -0.001665 -0.000918 -0.002173 -0.002434 -0.002545 -0.018959 -0.019187 -0.006926 -0.023262 -0.023922 -0.017580 -0.002100 -0.013566 -0.031292 -0.002249 -0.015205 -0.031671 -0.013566 -0.038130 -0.054106 -0.059662   -0.002310 -0.015481
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ