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 | -0.001953 | -0.013015 | -0.020546 | -0.009338 | -0.032958 | -0.033469 | -0.034864 | -0.143126 | -0.143614 | -0.060541 | -0.112863 | -0.018455 | -0.109190 | -0.022029 |
MP3=FULL | -0.031590 | -0.033485 | -0.115365 | -0.016853 | -0.109201 | ||||||||||
MP4=FULL | -0.012307 | -0.031973 | -0.147261 | -0.017041 | -0.110348 | -0.020574 | |||||||||
B2PLYP=FULL | -0.000592 | -0.003911 | -0.006162 | -0.002800 | -0.009789 | -0.009935 | -0.010349 | -0.041010 | -0.041157 | -0.017781 | -0.032479 | -0.005524 | -0.031932 | -0.006588 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.031780 | -0.016934 | -0.109673 | -0.020437 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.031296 | -0.058021 | -0.115210 | -0.016576 | -0.108762 | -0.020023 | ||||||||
CCSD(T)=FULL | -0.031787 | -0.116244 | -0.016734 | 0.099014 | -0.020419 | ||||||||||
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 |