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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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003275 | -0.013695 | -0.013695 | -0.010692 | -0.037336 | -0.038317 | -0.039354 | -0.149792 | -0.150664 | -0.063154 | -0.178237 | -0.136422 | -0.019699 | -0.122465 | -0.225494 | -0.022575 | -0.145811 | -0.023244 | -0.148861 |
MP3=FULL | -0.036735 | -0.057582 | ||||||||||||||||||
B2PLYP=FULL | -0.000992 | -0.004096 | -0.004096 | -0.003192 | -0.011051 | -0.011332 | -0.011637 | -0.042841 | -0.043103 | -0.018447 | -0.051268 | -0.039048 | -0.005875 | -0.035559 | -0.006730 | -0.042182 | -0.006927 | -0.043052 | ||
Coupled Cluster | CCSD=FULL | -0.036368 | -0.062990 | -0.142344 | -0.018119 | -0.125427 | -0.020936 | |||||||||||||
CCSD(T)=FULL | -0.036815 | -0.018398 | ||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |