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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 |
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 | -0.002276 | -0.011879 | -0.011879 | -0.008890 | -0.030813 | -0.030992 | -0.032051 | -0.131436 | -0.131572 | -0.061471 | -0.156995 | -0.119602 | -0.016386 | -0.102086 | -0.019381 | -0.120743 |
B2PLYP=FULL | -0.000691 | -0.003545 | -0.003545 | -0.002652 | -0.009135 | -0.009188 | -0.009503 | -0.037565 | -0.037607 | -0.017933 | -0.045145 | -0.034195 | -0.004890 | -0.029733 | -0.005779 | -0.035023 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.030111 | -0.015166 | -0.104944 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.029779 | -0.062045 | -0.124354 | -0.014932 | -0.104033 | |||||||||||
CCSD(T)=FULL | -0.030131 | -0.125178 | -0.015173 | -0.104964 | |||||||||||||
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 |