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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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000545 | -0.010189 | -0.024119 | -0.023958 | -0.063217 | -0.063216 | -0.065285 | -0.826615 | -0.826615 | -0.184089 | -0.020524 | -0.119077 | -0.025705 | -0.132893 |
MP3=FULL | -0.059196 | -0.099323 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.060713 | -0.019031 | -0.112575 | -0.024061 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |