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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 | -0.001521 | -0.006612 | -0.006612 | -0.005086 | -0.017900 | -0.018806 | -0.019207 | -0.074465 | -0.075179 | -0.034002 | -0.088582 | -0.068118 | -0.009849 | -0.060357 | -0.113177 | -0.011422 | -0.071134 | -0.115649 | -0.011808 | -0.073537 |
MP3=FULL | -0.026561 | ||||||||||||||||||||
B2PLYP=FULL | -0.000461 | -0.001977 | -0.001975 | -0.001518 | -0.005304 | -0.005564 | -0.005682 | -0.021295 | -0.021509 | -0.009916 | -0.025482 | -0.019499 | -0.002938 | -0.017557 | -0.003406 | -0.020617 | -0.003519 | -0.021301 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.017628 | -0.092705 | -0.009180 | -0.062358 | -0.010739 | -0.074044 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.017435 | -0.034357 | -0.091783 | -0.071079 | -0.009044 | -0.061803 | -0.010582 | -0.073468 | ||||||||||||
CCSD(T)=FULL | -0.017637 | -0.092685 | -0.071530 | -0.009183 | -0.062362 | -0.010741 | -0.074049 | ||||||||||||||
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 |