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 | -0.001582 | -0.008640 | -0.008640 | -0.006283 | -0.021076 | -0.021588 | -0.022415 | -0.093657 | -0.094151 | -0.039521 | -0.085511 | -0.011991 | -0.073474 | -0.014237 | -0.085886 |
MP3=FULL | -0.020538 | -0.021899 | -0.088938 | -0.011217 | -0.075160 | |||||||||||
MP4=FULL | -0.008232 | -0.020471 | -0.097613 | -0.011190 | -0.075404 | -0.013413 | -0.088780 | |||||||||
B2PLYP=FULL | -0.000476 | -0.002572 | -0.002572 | -0.001867 | -0.006225 | -0.006371 | -0.006614 | -0.026694 | -0.026843 | -0.011492 | -0.024400 | -0.003554 | -0.021309 | -0.004221 | -0.024821 | |
Coupled Cluster | CCSD=FULL | -0.020306 | -0.088773 | -0.010964 | -0.074711 | |||||||||||
CCSD(T)=FULL | -0.020543 | -0.089324 | -0.011124 | -0.075328 | ||||||||||||
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 |