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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001947 | -0.013056 | -0.020602 | -0.009373 | -0.032946 | -0.033468 | -0.034826 | -0.143157 | -0.143668 | -0.060162 | -0.112884 | -0.018484 | -0.109184 | -0.022000 |
MP3=FULL | -0.031576 | -0.033450 | -0.115386 | -0.016880 | -0.109176 | ||||||||||
MP4=FULL | -0.012346 | -0.031890 | -0.147317 | -0.017070 | -0.020550 | ||||||||||
B2PLYP=FULL | -0.000590 | -0.003923 | -0.006179 | -0.002810 | -0.009785 | -0.009935 | -0.010337 | -0.041017 | -0.041171 | -0.017670 | -0.032485 | -0.005532 | -0.031926 | -0.006579 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.031768 | -0.016963 | -0.108848 | -0.020414 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.031283 | -0.057620 | -0.115233 | -0.016604 | -0.108739 | -0.019997 | ||||||||
CCSD(T)=FULL | -0.031772 | -0.116268 | -0.016961 | -0.020408 | |||||||||||
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 |