![]() |
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 | -0.000584 | -0.013812 | -0.035823 | -0.017526 | -0.052658 | -0.052878 | -0.054941 | -0.511556 | -0.511783 | -0.133992 | -0.656035 | -0.137453 | -0.022737 | -0.128722 | -0.234975 | -0.027852 | -0.142293 | -0.240459 | -0.029411 | -0.148134 |
MP3=FULL | -0.048894 | -0.051094 | -0.600305 | -0.125118 | -0.019861 | -0.118760 | |||||||||||||||
B2PLYP=FULL | -0.000180 | -0.004189 | -0.010821 | -0.005210 | -0.015956 | -0.016020 | -0.016633 | -0.149536 | -0.149603 | -0.040674 | -0.191860 | -0.040491 | -0.006923 | -0.038314 | -0.008457 | -0.042168 | -0.008926 | -0.043848 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.049968 | -0.619845 | -0.020659 | -0.123312 | -0.025645 | -0.136775 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.048858 | -0.123233 | -0.612846 | -0.127628 | -0.019853 | -0.120027 | -0.024642 | -0.133375 | ||||||||||||
CCSD(T)=FULL | -0.049939 | -0.619632 | -0.130437 | -0.020641 | -0.123188 | -0.025605 | |||||||||||||||
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 |