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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002336 | -0.010241 | -0.010241 | -0.007870 | -0.027219 | -0.028238 | -0.028983 | -0.112137 | -0.113003 | -0.047486 | -0.133734 | -0.102324 | -0.014819 | -0.091131 | -0.170033 | -0.017326 | -0.108071 |
MP3=FULL | -0.026741 | -0.028522 | -0.138742 | -0.106796 | -0.013922 | -0.093594 | ||||||||||||
MP4=FULL | -0.139516 | |||||||||||||||||
B2PLYP=FULL | -0.000707 | -0.003059 | -0.003059 | -0.002347 | -0.008051 | -0.008343 | -0.008560 | -0.032038 | -0.032297 | -0.013835 | -0.038417 | -0.029264 | -0.004410 | -0.026442 | -0.005149 | -0.031249 | ||
Quadratic configuration interaction | QCISD(T)=FULL | -0.015204 | -0.110310 | -0.111987 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.026467 | -0.047325 | -0.138341 | -0.106651 | -0.013615 | -0.093132 | -0.016046 | -0.111378 | |||||||||
CCSD(T)=FULL | -0.134402 | -0.013830 | -0.097759 | -0.016005 | -0.110604 | |||||||||||||
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 |