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 | -0.001600 | -0.008489 | -0.008489 | -0.006277 | -0.021618 | -0.022121 | -0.022898 | -0.093570 | -0.094047 | -0.041129 | -0.085463 | -0.011966 | -0.074016 | -0.014135 | -0.087053 |
MP3=FULL | -0.021067 | -0.022367 | -0.089046 | -0.011180 | -0.075650 | |||||||||||
MP4=FULL | -0.008123 | -0.021107 | -0.097673 | -0.011152 | -0.022702 | -0.013296 | -0.090012 | |||||||||
B2PLYP=FULL | -0.000487 | -0.002528 | -0.002528 | -0.001865 | -0.006335 | -0.006478 | -0.006708 | -0.026659 | -0.026803 | -0.011832 | -0.024380 | -0.003522 | -0.021317 | -0.004156 | -0.024988 | |
Coupled Cluster | CCSD=FULL | -0.020669 | -0.088764 | -0.010832 | -0.074763 | -0.012925 | -0.088782 | |||||||||
CCSD(T)=FULL | -0.020927 | -0.089340 | -0.011006 | -0.075408 | -0.013116 | -0.092373 | ||||||||||
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 |