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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002399 | -0.011936 | -0.019838 | -0.008656 | -0.030376 | -0.031445 | -0.032374 | -0.194650 | -0.195489 | -0.052881 | -0.096920 | -0.017154 | -0.098153 | -0.171462 | -0.019913 | -0.113076 | -0.175456 |
MP3=FULL | -0.029315 | -0.031301 | -0.099279 | -0.015815 | -0.098612 | |||||||||||||
MP4=FULL | -0.011342 | -0.029657 | -0.198363 | -0.016026 | ||||||||||||||
B2PLYP=FULL | -0.000744 | -0.003622 | -0.006007 | -0.002617 | -0.009078 | -0.009385 | -0.009664 | -0.055978 | -0.056231 | -0.015636 | -0.028074 | -0.005182 | -0.028855 | -0.005995 | -0.033088 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.029525 | -0.015910 | -0.091058 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.029015 | -0.050663 | -0.099135 | -0.015526 | -0.098260 | -0.018200 | -0.114297 | ||||||||||
CCSD(T)=FULL | -0.029528 | -0.149101 | ||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |