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 | cc-pV(T+d)Z | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001642 | -0.020433 | -0.050584 | -0.013654 | -0.050773 | -0.050773 | -0.053850 | -0.232277 | -0.232277 | -0.099690 | -0.141136 | -0.029379 | -0.164500 | -0.035767 | -0.449104 | -1.379586 |
MP3=FULL | -0.047084 | -0.060252 | -0.025744 | ||||||||||||||
MP4=FULL | -0.048141 | -0.026645 | |||||||||||||||
B2PLYP=FULL | -0.000522 | -0.006237 | -0.015241 | -0.004164 | -0.015235 | -0.015235 | -0.016153 | -0.067037 | -0.067037 | -0.029674 | -0.041331 | -0.008917 | -0.048792 | -0.010831 | -0.392577 | ||
Quadratic configuration interaction | QCISD(T)=FULL | -0.047953 | -0.026484 | -0.160955 | -0.032725 | -1.378116 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.046851 | -0.138768 | -0.025593 | -0.157626 | -0.031640 | |||||||||||
CCSD(T)=FULL | -0.047917 | -0.140846 | -0.026451 | -0.160850 | -0.441748 | -1.378115 | |||||||||||
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 | cc-pV(T+d)Z | cc-pCVTZ |