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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.001083 | -0.008741 | -0.008741 | -0.005781 | -0.017968 | -0.018269 | -0.019191 | -0.093586 | -0.093856 | -0.038270 | -0.085313 | -0.011331 | -0.069450 | -0.013436 |
MP3=FULL | -0.017283 | -0.036984 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |