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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001674 | -0.008566 | -0.008566 | -0.006354 | -0.021690 | -0.022178 | -0.022926 | -0.093760 | -0.094231 | -0.040939 | -0.085603 | -0.012036 | -0.073751 | -0.014125 | -0.086580 |
MP3=FULL | -0.021168 | -0.022421 | -0.089177 | -0.011255 | -0.075615 | |||||||||||
MP4=FULL | -0.008188 | -0.021222 | -0.097901 | -0.011222 | -0.075882 | -0.013297 | -0.089727 | |||||||||
B2PLYP=FULL | -0.000505 | -0.002556 | -0.002556 | -0.001892 | -0.006411 | -0.006550 | -0.006772 | -0.026768 | -0.026909 | -0.011920 | -0.024463 | -0.003579 | -0.021432 | -0.004202 | -0.025067 | |
Coupled Cluster | CCSD=FULL | -0.020935 | -0.089030 | -0.011010 | -0.075218 | -0.013055 | -0.089078 | |||||||||
CCSD(T)=FULL | -0.021173 | -0.089591 | -0.011164 | -0.075811 | -0.013225 | -0.089669 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |