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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 | -0.003652 | -0.013645 | -0.013645 | -0.011077 | -0.039639 | -0.040618 | -0.041537 | -0.149881 | -0.150877 | -0.063379 | -0.136431 | -0.020084 | -0.124525 | -0.022989 | -0.148986 |
MP3=FULL | -0.039145 | -0.041080 | ||||||||||||||
MP4=FULL | -0.013114 | -0.039326 | -0.157757 | -0.018895 | -0.095674 | |||||||||||
B2PLYP=FULL | -0.001109 | -0.004097 | -0.004097 | -0.003317 | -0.011745 | -0.012028 | -0.012300 | -0.042967 | -0.043269 | -0.018563 | -0.039133 | -0.006014 | -0.036228 | -0.006878 | -0.043171 | |
Coupled Cluster | CCSD=FULL | -0.038741 | -0.142725 | -0.018484 | -0.127912 | |||||||||||
CCSD(T)=FULL | -0.039214 | -0.085785 | -0.018759 | -0.094310 | ||||||||||||
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 |