Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G2 | 10.350 |
---|---|---|
G3 | 10.430 | |
G3B3 | 10.342 | |
G4 | 10.338 | |
CBS-Q | 10.444 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.514 | 10.266 | 10.266 | 10.395 | 10.206 | 10.184 | 10.252 | 10.217 | 10.195 | 10.124 | 10.224 | 10.141 | 10.173 | 10.183 | 10.213 | 10.189 | 10.187 | 10.188 |
ROHF | 10.266 | 10.266 | 10.395 | 10.206 | 10.184 | 10.150 | 10.217 | 10.195 | 10.141 | 10.173 | 10.213 | 10.189 | |||||||
density functional | LSDA | 9.576 | 10.585 | 10.585 | 10.739 | ||||||||||||||
BLYP | 9.153 | 10.036 | 10.036 | 10.199 | |||||||||||||||
B1B95 | 9.360 | 10.189 | 10.189 | 10.306 | |||||||||||||||
B3LYP | 9.478 | 10.371 | 10.371 | 10.523 | 10.426 | 10.478 | |||||||||||||
B3PW91 | 9.581 | 10.477 | 10.477 | 10.586 | |||||||||||||||
mPW1PW91 | 9.605 | 10.502 | 10.502 | 10.608 | |||||||||||||||
M06-2X | 10.366 | ||||||||||||||||||
PBEPBE | 9.297 | 10.208 | 10.208 | 10.335 | |||||||||||||||
TPSSh | 10.433 | ||||||||||||||||||
wB97X-D | 10.389 | 10.417 | |||||||||||||||||
B97D3 | 10.267 | 10.366 | 10.364 | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 8.104 | 9.723 | 9.911 | 10.200 | ||||||||||||||
MP2=FULL | 8.100 | 9.721 | |||||||||||||||||
ROMP2 | 8.579 | 10.122 | |||||||||||||||||
MP4 | 9.499 | ||||||||||||||||||
Configuration interaction | CID | 9.755 | 9.755 | 9.919 | |||||||||||||||
CISD | 9.816 | 9.816 | 9.983 | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 9.844 | 9.844 | 10.022 | |||||||||||||||
Coupled Cluster | CCD | 9.692 | 9.692 | 9.862 | 10.529 | ||||||||||||||
CCSD(T)=FULL | 45.110 | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.529 | 10.274 | 10.535 | 10.253 | 10.536 | 10.537 | 10.186 | ||
density functional | B3LYP | 10.677 | 10.684 | 10.661 | 10.653 | |||||
Moller Plesset perturbation | MP2 | 9.853 |