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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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000320 | -0.001076 | -0.001076 | -0.001088 | -0.004326 | -0.004569 | -0.004611 | -0.016894 | -0.016978 | -0.004327 | -0.015525 | -0.001541 | -0.011108 | -0.024130 | -0.001852 | -0.013745 | -0.024634 |
| MP3=FULL | -0.004468 | -0.004749 | ||||||||||||||||
| MP4=FULL | -0.001078 | -0.004488 | -0.018255 | -0.001490 | -0.011714 | -0.001808 | -0.014668 | |||||||||||
| Coupled Cluster | CCSD=FULL | -0.004441 | -0.016755 | -0.001458 | -0.011578 | -0.025778 | -0.001768 | -0.014544 | -0.026344 | |||||||||
| CCSD(T)=FULL | -0.004480 | -0.016838 | -0.001479 | -0.011687 | -0.025989 | -0.001796 | -0.014655 | -0.026562 | ||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |