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 | -0.001998 | -0.008346 | -0.008346 | -0.006524 | -0.022870 | -0.024127 | -0.024622 | -0.093229 | -0.094205 | -0.044039 | -0.085323 | -0.012573 | -0.076893 | -0.014679 | -0.091202 |
MP3=FULL | -0.024311 | -0.089199 | -0.011838 | -0.079209 | ||||||||||||
MP4=FULL | -0.007987 | -0.022604 | -0.098240 | -0.011800 | -0.079586 | -0.013893 | -0.095079 | |||||||||
B2PLYP=FULL | -0.000605 | -0.002494 | -0.002494 | -0.001948 | -0.006770 | -0.007131 | -0.007277 | -0.026665 | -0.026958 | -0.012809 | -0.024432 | -0.003748 | -0.022337 | -0.004372 | -0.026392 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.022553 | -0.011732 | -0.079476 | -0.013815 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.022303 | -0.089073 | -0.011557 | -0.078785 | -0.013613 | ||||||||||
CCSD(T)=FULL | -0.022563 | -0.089642 | -0.011735 | -0.038107 | -0.013817 | |||||||||||
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 |