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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000371 | -0.003648 | -0.010415 | -0.012253 | -0.032494 | -0.033109 | -0.033749 | -0.382160 | -0.382697 | -0.099271 | -0.100001 | -0.009297 | -0.052418 | -0.077428 | -0.011074 | -0.056246 | -0.079865 |
MP4=FULL | -0.003545 | -0.033006 | -0.365356 | -0.009132 | -0.051117 | -0.010893 | -0.054751 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.031731 | -0.086953 | -0.008493 | -0.046710 | -0.068323 | -0.010111 | -0.050158 | -0.070394 | |||||||||
CCSD(T)=FULL | -0.032691 | -0.089345 | -0.048639 | -0.070466 | -0.010638 | -0.052119 | -0.072554 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |