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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 HCl (Hydrogen chloride)


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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2=FULL -0.000071 -0.004299 -0.011674 -0.002629 -0.009792 -0.010174 -0.010744 -0.048744 -0.048949 -0.019789 -0.094822 -0.095122 -0.027090 -0.006293 -0.033646 -0.062817 -0.007267 -0.035930 -0.063675 -0.058383 -0.104637 -0.106840 -0.214834 -0.338136 -0.036789 -0.041342
MP3=FULL         -0.008955   -0.009867                                   -0.034959  
MP4=FULL -0.000056 -0.003945 -0.010824 -0.002418 -0.009064 -0.009440 -0.009998 -0.048570 -0.048777 -0.018045 -0.093210 -0.093519 -0.026400 -0.005633 -0.032517 -0.061828 -0.006604 -0.034834 -0.062696 -0.055866 -0.102778   -0.214282 -0.337959 -0.035704  
B2PLYP=FULL   -0.001308     -0.002941   -0.003220                                   -0.010906  
Coupled Cluster CCSD=FULL -0.000055 -0.003759 -0.010576 -0.002284 -0.008854 -0.009222 -0.009769 -0.048086 -0.048274 -0.017565 -0.091889 -0.092193 -0.025959 -0.005446 -0.031738 -0.060528 -0.006360 -0.034006 -0.061374 -0.055362 -0.101387 -0.103591 -0.213442 -0.335262 -0.034864  
CCSD(T)=FULL -0.000055 -0.003892 -0.010829 -0.002373 -0.009060 -0.009430 -0.009988 -0.048580 -0.048774 -0.017973 -0.093023 -0.093328 -0.026397 -0.005627 -0.032437 -0.061650 -0.006576 -0.034736 -0.062512 -0.055844 -0.102568 -0.104816 -0.214234 -0.337587 -0.035604  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ