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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.011990 | -0.002559 | -0.003277 | -0.000883 | -0.002088 | -0.002088 | -0.002357 | -0.125045 | -0.125045 | -0.007085 | -0.047712 |
MP3=FULL | -0.001943 | -0.002207 | -0.050880 | |||||||||
MP4=FULL | -0.002550 | -0.001942 | -0.123060 | |||||||||
B2PLYP=FULL | -0.003887 | -0.000799 | -0.001019 | -0.000257 | -0.000608 | -0.000608 | -0.000685 | -0.035405 | -0.035405 | -0.002044 | -0.014446 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.001933 | ||||||||||
QCISD(TQ)=FULL | -0.001930 | -0.001476 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.001909 | -0.051664 | |||||||||
CCSD(T)=FULL | -0.001932 | -0.052069 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |