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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000609 | -0.009100 | -0.009100 | -0.005401 | -0.013715 | -0.013847 | -0.015381 | -0.093788 | -0.093901 | -0.037468 | -0.085618 | -0.010845 | -0.066537 | -0.012625 | -0.077115 |
MP3=FULL | -0.012739 | -0.036129 | ||||||||||||||
MP4=FULL | -0.008456 | -0.012662 | -0.095579 | -0.009833 | -0.066452 | -0.011551 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.012531 | -0.037225 | -0.087498 | -0.009684 | -0.066273 | -0.011399 | -0.077625 | ||||||||
CCSD(T)=FULL | -0.012651 | -0.087951 | -0.009806 | -0.126065 | -0.011528 | |||||||||||
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 | aug-cc-pVTZ |