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 | aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.000160 | -0.003585 | -0.003585 | -0.002042 | -0.004665 | -0.004797 | -0.005279 | -0.037151 | -0.037261 | -0.013457 | -0.004184 | -0.024777 | -0.027843 |
MP3=FULL | -0.004208 | -0.054503 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.004204 | ||||||||||||
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 | aug-cc-pVTZ |