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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001981 | -0.010297 | -0.010297 | -0.007522 | -0.024849 | -0.026326 | -0.027252 | -0.112009 | -0.113147 | -0.049019 | -0.134516 | -0.102571 | -0.014961 | -0.090142 | -0.173202 | -0.017602 | -0.105846 | -0.177359 | -0.018259 | -0.109647 |
MP3=FULL | -0.024291 | -0.026708 | -0.106703 | -0.014053 | -0.092276 | ||||||||||||||||
MP4=FULL | -0.009811 | -0.024397 | -0.117295 | -0.014013 | |||||||||||||||||
B2PLYP=FULL | -0.000597 | -0.003059 | -0.003059 | -0.002233 | -0.007330 | -0.007753 | -0.008023 | -0.031899 | -0.032239 | -0.014204 | -0.038505 | -0.029253 | -0.004425 | -0.026072 | -0.005207 | -0.030520 | -0.005400 | -0.031609 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.024320 | -0.013934 | ||||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.106545 | -0.013751 | -0.091756 | |||||||||||||||||
CCSD(T)=FULL | -0.024329 | -0.144745 | -0.013937 | -0.024510 | |||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |