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 | -0.002744 | -0.010031 | -0.010031 | -0.008094 | -0.029172 | -0.030339 | -0.030883 | -0.111891 | -0.112889 | -0.047953 | -0.101997 | -0.015025 | -0.093502 | -0.017172 | -0.111783 |
MP3=FULL | -0.028840 | -0.030575 | -0.106868 | -0.014167 | -0.096449 | |||||||||||
MP4=FULL | -0.009653 | -0.028964 | -0.118071 | -0.014155 | -0.016290 | |||||||||||
B2PLYP=FULL | -0.000834 | -0.003009 | -0.003009 | -0.002422 | -0.008637 | -0.008974 | -0.009134 | -0.032058 | -0.032357 | -0.014005 | -0.029248 | -0.004491 | -0.027156 | -0.005129 | ||
Quadratic configuration interaction | QCISD(T)=FULL | -0.028879 | -0.014070 | -0.016194 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.028541 | -0.047918 | -0.106769 | -0.013855 | -0.095568 | -0.015959 | |||||||||
CCSD(T)=FULL | -0.028889 | -0.107470 | -0.014072 | -0.016196 | ||||||||||||
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 |