III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2BrCBr3 (1,1,1,2-tetrabromo ethane)
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000982 | -0.016948 | -0.045451 | -0.046295 | -0.122343 | -0.122812 | -0.126913 | -1.616480 | -1.616873 | -0.360534 | -1.816118 | -0.298727 | -0.037758 | -0.218136 | -0.383324 | -0.048821 | -0.249959 |
MP3=FULL | -0.114528 | -0.118950 | -1.615015 | -0.256513 | -0.033103 | -0.192383 | ||||||||||||
MP4=FULL | -0.016183 | -0.060069 | -0.035875 | |||||||||||||||
B2PLYP=FULL | -0.000304 | -0.005125 | -0.013851 | -0.013630 | -0.037372 | -0.037507 | -0.038721 | -0.474316 | -0.474430 | -0.110385 | -0.533030 | -0.088448 | -0.011579 | -0.065111 | -0.014913 | -0.074132 | ||
Coupled Cluster | CCSD=FULL | -0.115126 | -0.335469 | -1.665854 | -0.267078 | -0.033497 | -0.198193 | -0.350456 | -0.043768 | |||||||||
CCSD(T)=FULL | -0.117570 | -0.062425 | -0.350003 | |||||||||||||||
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 |