III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C6H10 (1,5-Hexadiene)
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 | -0.002710 | -0.009950 | -0.009950 | -0.008038 | -0.028738 | -0.030466 | -0.030955 | -0.111472 | -0.112844 | -0.048151 | -0.102047 | -0.015282 | -0.094262 | -0.017531 | -0.111755 |
MP3=FULL | -0.028445 | -0.030675 | -0.106967 | -0.014445 | -0.097297 | |||||||||||
MP4=FULL | -0.010622 | -0.028587 | -0.120976 | -0.014416 | -0.095154 | -0.016651 | -0.116790 | |||||||||
B2PLYP=FULL | -0.000821 | -0.002983 | -0.002983 | -0.002404 | -0.008512 | -0.009008 | -0.009152 | -0.031934 | -0.032345 | -0.014028 | -0.029267 | -0.004566 | -0.027379 | -0.005232 | -0.032351 | |
Coupled Cluster | CCSD=FULL | -0.028154 | -0.048181 | -0.106857 | -0.014108 | -0.096889 | -0.016302 | |||||||||
CCSD(T)=FULL | -0.107569 | -0.014334 | -0.095614 | 0.020162 | ||||||||||||
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 |