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 | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000447 | -0.005193 | -0.013942 | -0.013942 | -0.014600 | -0.064164 | -0.064165 | -0.084211 | -0.008447 | -0.113633 | |||
MP3=FULL | -0.013201 | -0.016772 | ||||||||||||
B2PLYP=FULL | -0.004210 | -0.004408 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.013426 | -0.006487 | -0.041971 | -0.007775 | -0.048553 | ||||||||
STO-3G | 3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |