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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-pVTZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000521 | -0.005244 | -0.005244 | -0.003423 | -0.009959 | -0.009959 | -0.010678 | -0.056143 | -0.056143 | -0.024347 | -0.006628 | -0.039559 | -0.046114 | -0.149202 |
MP3=FULL | -0.009599 | -0.038916 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.009499 | -0.040504 | -0.047618 | -0.155159 | ||||||||||
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-pVTZ | cc-pCVTZ |