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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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003033 | -0.013753 | -0.013753 | -0.010457 | -0.035674 | -0.036499 | -0.037779 | -0.149905 | -0.150616 | -0.063771 | -0.178593 | -0.136474 | -0.019313 | -0.120184 | -0.022210 | -0.143011 |
MP3=FULL | -0.034951 | -0.037075 | -0.185228 | -0.142275 | -0.018088 | ||||||||||||
MP4=FULL | -0.013140 | -0.035061 | -0.156618 | ||||||||||||||
B2PLYP=FULL | -0.000918 | -0.004104 | -0.004104 | -0.003115 | -0.010548 | -0.010786 | -0.011159 | -0.042822 | -0.043036 | -0.018587 | -0.051305 | -0.039014 | -0.005752 | -0.034890 | -0.006611 | -0.041361 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.034946 | -0.017936 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.034540 | -0.184637 | -0.142038 | -0.017670 | -0.122673 | -0.020487 | ||||||||||
CCSD(T)=FULL | -0.034963 | -0.017941 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |