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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Correlation > Full vs Frozen core energies | |
| 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 | -0.007500 | -0.021522 | -0.015954 | -0.035639 | -0.035639 | -0.036907 | -0.459486 | -0.459486 | -0.100904 | -0.168976 | -0.013672 | -0.081477 | -0.138833 | -0.016126 | -0.085523 | -0.142312 |
| MP4=FULL | -0.007045 | -0.036972 | -0.447558 | -0.013121 | -0.081249 | -0.015610 | -0.085219 | ||||||||||
| Coupled Cluster | CCSD=FULL | -0.035375 | -0.146518 | -0.012125 | -0.073705 | -0.125339 | -0.014395 | -0.077314 | -0.128278 | ||||||||
| CCSD(T)=FULL | -0.036766 | -0.149314 | -0.012813 | -0.076611 | -0.129089 | -0.015199 | -0.080301 | -0.132071 | |||||||||
| 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 |