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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 | -0.001137 | -0.012090 | -0.018574 | -0.024418 | -0.050185 | -0.050185 | -0.055131 | -0.467542 | -0.467542 | -0.152209 | -0.542973 | -0.207741 | -0.019871 | -0.117309 | -0.208846 | -0.025767 | -0.135343 | -0.228679 | -0.028162 | -0.146009 |
MP3=FULL | -0.049003 | -0.106152 | |||||||||||||||||||
B2PLYP=FULL | -0.000464 | -0.003595 | -0.005680 | -0.008442 | -0.016862 | -0.016862 | -0.018390 | -0.140671 | -0.140671 | -0.049497 | -0.163720 | -0.061104 | -0.006069 | -0.034838 | -0.007855 | -0.040022 | -0.008588 | -0.043067 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.051211 | -0.517268 | -0.018744 | -0.112154 | -0.024546 | -0.128923 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.049908 | -0.147858 | -0.510521 | -0.191378 | -0.018148 | -0.109494 | -0.023764 | -0.126257 | ||||||||||||
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 |