![]() |
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002611 | -0.010030 | -0.010030 | -0.008116 | -0.029088 | -0.030235 | -0.030842 | -0.111560 | -0.112461 | -0.044997 | -0.101980 | -0.014924 | -0.092638 | -0.016765 | -0.109611 |
MP3=FULL | -0.028945 | -0.030592 | -0.106910 | -0.014114 | -0.095749 | |||||||||||
MP4=FULL | -0.009646 | -0.029063 | -0.117728 | -0.014086 | -0.096290 | -0.015926 | ||||||||||
B2PLYP=FULL | -0.000792 | -0.003014 | -0.003014 | -0.002432 | -0.008677 | -0.008969 | -0.009147 | -0.032013 | -0.032261 | -0.013227 | -0.029259 | -0.004477 | -0.026994 | -0.005026 | -0.031810 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.028982 | -0.014001 | -0.096118 | -0.015827 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.028621 | -0.044784 | -0.106786 | -0.013772 | -0.095275 | -0.015573 | |||||||||
CCSD(T)=FULL | -0.028994 | -0.107525 | 0.022710 | -0.096122 | -0.015830 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |