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 | -0.005562 | -0.020762 | -0.020762 | -0.016967 | -0.060152 | -0.061459 | -0.062987 | -0.225504 | -0.226686 | -0.097852 | -0.205280 | -0.030328 | -0.188623 | -0.034797 | -0.226915 |
MP3=FULL | -0.059402 | -0.062288 | -0.214893 | -0.028521 | -0.194601 | |||||||||||
MP4=FULL | -0.020015 | -0.059717 | -0.237064 | -0.028564 | -0.033120 | |||||||||||
B2PLYP=FULL | -0.001689 | -0.006234 | -0.006234 | -0.005081 | -0.017821 | -0.018198 | -0.018649 | -0.064645 | -0.065002 | -0.028639 | -0.058886 | -0.009080 | -0.054850 | -0.010410 | -0.065707 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.059514 | -0.028364 | -0.195282 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.058809 | -0.097698 | -0.214710 | -0.027937 | -0.198917 | ||||||||||
CCSD(T)=FULL | -0.059538 | -0.311886 | -0.028369 | |||||||||||||
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 |