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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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.014664 | -0.014664 | -0.012877 | -0.005576 | |||||||||||||||
MP3=FULL | -0.003281 | -0.003351 | ||||||||||||||||||
MP4=FULL | -0.000356 | -0.000772 | -0.000772 | -0.000842 | -0.003320 | -0.003320 | -0.003392 | -0.016166 | -0.016166 | -0.001994 | -0.016428 | -0.016428 | -0.014605 | -0.000570 | -0.005312 | -0.020803 | -0.000596 | -0.006035 | -0.020857 | |
Coupled Cluster | CCSD=FULL | -0.000357 | -0.000774 | -0.000774 | -0.000845 | -0.003325 | -0.003325 | -0.003396 | -0.016185 | -0.016185 | -0.001995 | -0.016446 | -0.016446 | -0.014633 | -0.000572 | -0.005344 | -0.020820 | -0.000598 | -0.006042 | -0.020874 |
CCSD(T)=FULL | -0.000357 | -0.000775 | -0.000775 | -0.000846 | -0.003329 | -0.003401 | -0.016199 | -0.016199 | -0.001999 | -0.016461 | -0.016461 | -0.014638 | ||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |