III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For C2H5- (Ethyl anion)
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 | -0.000806 | -0.003153 | -0.003153 | -0.002518 | -0.008991 | -0.009782 | -0.009958 | -0.036639 | -0.037318 | -0.014513 | -0.033709 | -0.004945 | -0.030226 | -0.055742 | -0.005582 | -0.035755 | -0.057011 |
MP4=FULL | -0.003019 | -0.008932 | -0.039019 | -0.004618 | -0.031314 | -0.005261 | -0.037383 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.008816 | -0.035317 | -0.004529 | -0.030963 | -0.058107 | -0.005153 | -0.036969 | -0.059232 | |||||||||
CCSD(T)=FULL | -0.008911 | -0.035533 | -0.004589 | -0.031234 | -0.058644 | -0.005229 | -0.037298 | -0.059988 | ||||||||||
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 |