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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001562 | -0.008471 | -0.008471 | -0.006191 | -0.020726 | -0.021618 | -0.022365 | -0.093195 | -0.093932 | -0.041172 | -0.085288 | -0.012046 | -0.073283 | -0.014306 | -0.086038 | -0.073283 |
| MP3=FULL | -0.020271 | -0.035435 | -0.088784 | -0.011305 | -0.075101 | ||||||||||||
| MP4=FULL | -0.008061 | -0.020313 | -0.097435 | -0.011255 | -0.074576 | -0.014002 | |||||||||||
| B2PLYP=FULL | -0.000471 | -0.002519 | -0.002519 | -0.001840 | -0.006128 | -0.006386 | -0.006602 | -0.026566 | -0.026786 | -0.011975 | -0.024339 | -0.003574 | -0.021263 | -0.004244 | -0.024874 | ||
| Coupled Cluster | CCSD=FULL | -0.024104 | -0.041423 | -0.088606 | -0.011031 | -0.074601 | -0.013237 | ||||||||||
| CCSD(T)=FULL | 0.006062 | -0.089145 | -0.011192 | -0.029775 | -0.013424 | ||||||||||||
| 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 | cc-pV(T+d)Z |