III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3CHOH (1-hydroxy-ethyl radical)
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 | -0.000909 | -0.005045 | -0.005045 | -0.003614 | -0.011859 | -0.012711 | -0.013103 | -0.055669 | -0.056353 | -0.022481 | -0.051037 | -0.007268 | -0.044341 | -0.086402 | -0.008341 | -0.051419 | -0.088214 |
MP3=FULL | -0.011575 | -0.012823 | -0.053117 | -0.006824 | -0.045290 | |||||||||||||
MP4=FULL | -0.004801 | -0.011625 | -0.058405 | -0.006800 | -0.045505 | -0.007863 | -0.053169 | |||||||||||
B2PLYP=FULL | -0.000276 | -0.001500 | -0.001500 | -0.001074 | -0.003497 | -0.003741 | -0.003854 | -0.015849 | -0.016055 | -0.006519 | -0.014551 | -0.002150 | -0.012823 | -0.002468 | -0.014833 | |||
Coupled Cluster | CCSD=FULL | -0.011459 | -0.022385 | -0.053027 | -0.006671 | -0.045020 | -0.007716 | -0.052659 | ||||||||||
CCSD(T)=FULL | -0.011587 | -0.053320 | -0.006761 | -0.045414 | -0.007818 | -0.075910 | ||||||||||||
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 |