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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.013499 | -0.008376 | -0.015140 | -0.000956 | -0.000864 | -0.002325 | -0.002592 | -0.124348 | -0.125542 | -0.007510 | -0.058241 |
MP3=FULL | -0.002120 | -0.002381 | -0.062019 | |||||||||
MP4=FULL | -0.008146 | -0.002138 | -0.123515 | |||||||||
B2PLYP=FULL | -0.003293 | -0.004649 | -0.000278 | -0.000675 | -0.000675 | -0.000752 | -0.035545 | -0.035545 | -0.002164 | -0.018823 | ||
Quadratic configuration interaction | QCISD(T)=FULL | -0.002122 | ||||||||||
QCISD(TQ)=FULL | -0.002120 | -0.002378 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.002096 | -0.062983 | |||||||||
CCSD(T)=FULL | -0.002122 | -0.063514 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |