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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 | -0.002631 | -0.014290 | -0.037706 | -0.019207 | -0.054773 | -0.054773 | -0.057252 | -0.635833 | -0.635833 | -0.143987 | -0.196465 | -0.023647 | -0.134752 | -0.197503 | -0.027949 | -0.146783 | -0.205578 |
MP4=FULL | -0.013528 | -0.054323 | -0.619451 | -0.022285 | -0.132496 | -0.026590 | -0.144115 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.051817 | -0.175453 | -0.020850 | -0.123996 | -0.183506 | -0.024852 | -0.135290 | -0.190472 | |||||||||
CCSD(T)=FULL | -0.053779 | -0.178934 | -0.021884 | -0.127996 | -0.188316 | -0.026056 | -0.139262 | -0.195262 | ||||||||||
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 |