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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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.006816 | -0.006280 | -0.012095 | -0.004522 | -0.012424 | -0.012424 | -0.014014 | -0.143626 | -0.143626 | -0.024595 | -0.006959 | -0.075321 | -0.064478 | -0.007967 | -0.031058 | -0.114476 | -0.235880 | -0.362634 | |
MP3=FULL | -0.012189 | -0.021366 | ||||||||||||||||||
B2PLYP=FULL | -0.003885 | -0.004380 | ||||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.012177 | -0.006683 | -0.076958 | -0.007718 | -0.081127 | -0.025404 | -0.106364 | -0.233331 | -0.356709 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |