III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH2ClCH2OH2+ (2-chloroethanol, protonated)
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 | -0.001090 | -0.009592 | -0.017075 | -0.006485 | -0.022126 | -0.023117 | -0.024031 | -0.105041 | -0.105886 | -0.044829 | -0.078683 | -0.013644 | -0.079510 | -0.016204 | -0.090601 |
MP3=FULL | -0.020912 | -0.022800 | -0.079615 | -0.012362 | -0.078603 | |||||||||||
MP4=FULL | -0.009007 | -0.021160 | -0.107799 | -0.012521 | -0.079611 | -0.015048 | -0.085891 | |||||||||
B2PLYP=FULL | -0.000328 | -0.002880 | -0.005116 | -0.001942 | -0.006568 | -0.006851 | -0.007123 | -0.030073 | -0.030323 | -0.013135 | -0.022662 | -0.004074 | -0.023241 | -0.004834 | -0.026377 | |
Coupled Cluster | CCSD=FULL | -0.020724 | -0.042533 | -0.079489 | -0.012165 | -0.078283 | -0.014610 | -0.089145 | ||||||||
CCSD(T)=FULL | -0.021078 | -0.080253 | -0.012445 | -0.079386 | -0.014943 | |||||||||||
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 |