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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000105 | -0.004991 | -0.011819 | -0.011367 | -0.029766 | -0.029766 | -0.030935 | -0.412801 | -0.412801 | -0.089794 | -0.082450 | -0.009856 | -0.057284 | -0.110475 | -0.012335 | -0.062828 | -0.112596 |
MP4=FULL | -0.004691 | -0.028566 | -0.389534 | -0.009224 | -0.055316 | -0.011715 | -0.060690 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.027666 | -0.074552 | -0.008635 | -0.052083 | -0.102208 | -0.010920 | -0.057247 | -0.104137 | |||||||||
CCSD(T)=FULL | -0.028258 | -0.076399 | -0.009030 | -0.053789 | -0.104547 | -0.011406 | -0.058986 | -0.106490 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |