III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C3H7OH (1-Propanol)
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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001495 | -0.006800 | -0.006800 | -0.005076 | -0.016862 | -0.018234 | -0.018667 | -0.074502 | -0.075606 | -0.033010 | -0.089128 | -0.068366 | -0.010214 | -0.061814 | -0.115440 | -0.011791 | -0.072151 | -0.118123 | -0.012107 | -0.074345 |
MP3=FULL | -0.016489 | ||||||||||||||||||||
B2PLYP=FULL | -0.000451 | -0.002021 | -0.002021 | -0.001508 | -0.004972 | -0.005364 | -0.005491 | -0.021238 | -0.021568 | -0.009563 | -0.025532 | -0.019519 | -0.003023 | -0.017873 | -0.003490 | -0.020812 | -0.003583 | -0.021432 | |||
Coupled Cluster | CCSD=FULL | -0.016363 | -0.033115 | -0.092073 | -0.071144 | -0.009390 | -0.063043 | -0.010928 | -0.074213 | ||||||||||||
CCSD(T)=FULL | -0.032041 | -0.062122 | -0.071208 | -0.009523 | -0.063100 | -0.033170 | |||||||||||||||
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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |