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 | -0.002272 | -0.016195 | -0.016195 | -0.011107 | -0.035271 | -0.035841 | -0.037758 | -0.170414 | -0.170907 | -0.083241 | -0.155586 | -0.021833 | -0.130765 | -0.026001 | -0.155204 |
MP3=FULL | -0.034017 | |||||||||||||||
MP4=FULL | -0.015433 | -0.034152 | -0.176211 | -0.020314 | ||||||||||||
B2PLYP=FULL | -0.000682 | -0.004795 | -0.004795 | -0.003285 | -0.010368 | -0.010532 | -0.011092 | -0.048408 | -0.048553 | -0.023982 | -0.044251 | -0.006426 | -0.037779 | -0.007656 | -0.044659 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.034043 | ||||||||||||||
QCISD(TQ)=FULL | -0.034111 | |||||||||||||||
Coupled Cluster | CCSD=FULL | -0.033690 | ||||||||||||||
CCSD(T)=FULL | -0.034061 | |||||||||||||||
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 |