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Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 CH
2
CH
2
Cl (2-chloroethyl 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)
6-311+G(3df,2p)
TZVP
cc-pVDZ
cc-pVTZ
aug-cc-pVDZ
aug-cc-pVTZ
Moller Plesset perturbation
MP2=FULL
-0.000849
-0.007577
-0.015043
-0.005252
-0.019194
-0.019927
-0.020636
-0.085879
-0.086478
-0.035509
-0.139118
-0.061070
-0.011020
-0.064340
-0.012946
-0.072600
MP3=FULL
-0.018216
-0.019633
-0.137961
-0.061627
-0.009945
-0.063397
MP4=FULL
-0.007138
-0.018437
-0.088099
-0.139731
-0.010110
-0.064403
-0.012028
-0.073161
B2PLYP=FULL
-0.000259
-0.002295
-0.004525
-0.001587
-0.005721
-0.005931
-0.006143
-0.024681
-0.024859
-0.010456
-0.040254
-0.017692
-0.003315
-0.018903
-0.003889
-0.021226
Quadratic configuration interaction
QCISD(T)=FULL
-0.018378
-0.139398
-0.010054
-0.064200
-0.011945
-0.072918
Coupled Cluster
CCSD=FULL
-0.018049
-0.033192
-0.137778
-0.061546
-0.009792
-0.063180
-0.011627
CCSD(T)=FULL
-0.018374
-0.062219
-0.010048
-0.064178
-0.011932
-0.072894
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
aug-cc-pVDZ
aug-cc-pVTZ