Computational Chemistry Comparison and Benchmark DataBase 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 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.001966 | -0.022950 | -0.030694 | -0.014411 | -0.040308 | -0.040307 | -0.044876 | -0.290886 | -0.290885 | -0.083532 | -0.027981 | -0.159662 |
MP3=FULL | -0.038227 | -0.098358 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.004673 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ |