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 | -0.002084 | -0.008445 | -0.008445 | -0.006584 | -0.022523 | -0.024489 | -0.024938 | -0.093142 | -0.094690 | -0.043672 | -0.085727 | -0.013233 | -0.079098 | -0.015273 | -0.093607 |
MP3=FULL | -0.022167 | -0.024588 | -0.089607 | -0.012489 | -0.081357 | |||||||||||
MP4=FULL | -0.008087 | -0.022251 | -0.098712 | -0.012446 | -0.081865 | |||||||||||
B2PLYP=FULL | -0.000629 | -0.002521 | -0.002521 | -0.001962 | -0.006652 | -0.007214 | -0.007347 | -0.026616 | -0.027080 | -0.012669 | -0.024536 | -0.003932 | -0.022911 | -0.004536 | -0.027028 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.022196 | -0.012375 | -0.080843 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.021954 | -0.044009 | -0.089489 | -0.012205 | -0.081011 | ||||||||||
CCSD(T)=FULL | -0.022203 | -0.090036 | -0.012376 | -0.043121 | ||||||||||||
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 |