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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 | cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.008899 | -0.002698 | -0.010874 | -0.000141 | -0.000238 | -0.000238 | -0.000260 | -0.215926 | -0.215926 | -0.001838 | -0.062184 | -0.183716 | -0.347543 | -0.452797 |
MP3=FULL | -0.000197 | -0.000216 | -0.065988 | -0.192212 | -0.365520 | ||||||||||
MP4=FULL | -0.002649 | -0.000216 | -0.210151 | -0.193380 | -0.370390 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.000203 | -0.065800 | -0.189198 | -0.360991 | -0.472731 | |||||||||
CCSD(T)=FULL | -0.000213 | -0.067078 | -0.192454 | -0.368852 | -0.487184 | ||||||||||
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 | cc-pVQZ |