III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For OBrO (Bromine dioxide radical)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000246 | -0.007105 | -0.014139 | -0.013571 | -0.033947 | -0.033947 | -0.035665 | -0.429361 | -0.429361 | -0.101792 | -0.012797 | -0.072313 | -0.016205 | -0.081216 | |||||
MP3=FULL | -0.031819 | -0.033495 | -0.437484 | -0.090977 | -0.011377 | -0.065940 | -0.015663 | -0.079929 | ||||||||||||
B2PLYP=FULL | -0.000074 | -0.002109 | -0.004270 | -0.003978 | -0.010311 | -0.010311 | -0.010813 | -0.125644 | -0.125644 | -0.031020 | -0.142117 | -0.029500 | -0.003851 | -0.021353 | -0.004864 | -0.023885 | -0.005227 | -0.025617 | ||
Coupled Cluster | CCSD=FULL | -0.031868 | -0.011327 | -0.066894 | ||||||||||||||||
CCSD(T)=FULL | -0.032561 | -0.011745 | -0.068639 | -0.137072 | -0.015024 | -0.077145 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |