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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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semi-empirical | PM3 | |
---|---|---|
composite | G4 | 8.805 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.220 | 8.386 | 8.386 | 8.315 | 8.242 | 8.236 | 8.341 | 8.334 | 8.333 | 8.203 | 8.344 | 8.316 | 8.322 | 8.329 | 8.351 | 8.328 | 8.327 | |
density functional | LSDA | 7.603 | 9.057 | 9.057 | 8.963 | 8.974 | 8.982 | 9.160 | 9.183 | 9.192 | 8.993 | 9.099 | 9.202 | 9.192 | |||||
BLYP | 7.004 | 8.275 | 8.275 | 8.200 | 8.202 | 8.206 | 8.424 | 8.414 | 8.420 | 8.218 | 8.336 | 8.446 | |||||||
B1B95 | 7.282 | 8.568 | 8.568 | 8.477 | 8.423 | 8.468 | 8.620 | 8.777 | 8.621 | 8.462 | 8.567 | 8.581 | 8.592 | ||||||
B3LYP | 7.312 | 8.577 | 8.577 | 8.493 | 8.490 | 8.493 | 8.676 | 8.673 | 8.680 | 8.496 | 8.710 | 8.611 | 8.696 | 8.704 | 8.712 | ||||
B3LYPultrafine | 8.490 | 8.712 | |||||||||||||||||
B3PW91 | 7.437 | 8.735 | 8.735 | 8.614 | 8.620 | 8.622 | 8.761 | 8.767 | 8.772 | 8.620 | 8.720 | 8.777 | |||||||
mPW1PW91 | 7.461 | 8.725 | 8.756 | 8.635 | 8.610 | 8.611 | 8.755 | 8.750 | 8.784 | 8.637 | 8.708 | 8.764 | |||||||
M06-2X | 8.642 | 8.558 | |||||||||||||||||
PBEPBE | 7.199 | 8.537 | 8.445 | 8.447 | 8.629 | 8.617 | 8.621 | 8.453 | 8.561 | 8.647 | |||||||||
PBE1PBE | 8.616 | ||||||||||||||||||
TPSSh | 8.497 | 8.642 | 8.496 | 8.662 | |||||||||||||||
wB97X-D | 8.662 | 8.537 | 8.684 | 8.694 | 8.705 | 8.684 | 8.683 | 8.694 | |||||||||||
B97D3 | 8.486 | 8.373 | 8.544 | 8.539 | 8.585 | 8.578 | 8.562 | 8.583 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 5.918 | 7.790 | 7.790 | 7.658 | 7.828 | 7.887 | 8.069 | 8.059 | 8.134 | 8.038 | 8.143 | 8.050 | 8.290 | 8.190 | ||||
MP2=FULL | 7.790 | 7.837 | 7.896 | 8.079 | 8.068 | 8.144 | 8.056 | ||||||||||||
MP3 | 8.002 | ||||||||||||||||||
MP3=FULL | 8.009 | ||||||||||||||||||
MP4 | 7.843 | ||||||||||||||||||
B2PLYP | 8.273 | 8.553 | |||||||||||||||||
Configuration interaction | CID | 8.096 | |||||||||||||||||
CISD | 8.136 | ||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 8.264 | 8.251 | 8.299 | 8.448 | 8.455 | 8.512 | 8.464 | |||||||||||
Coupled Cluster | CCD | 8.065 | |||||||||||||||||
CCSD | 8.261 | ||||||||||||||||||
CCSD(T) | 8.159 | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 8.425 | 8.321 | 8.446 | 8.327 | 8.468 | 8.472 | 8.330 | ||
density functional | B3LYP | 8.592 | 8.573 | 8.665 | 8.643 | 8.680 | 8.675 | 8.709 | ||
PBEPBE | 8.661 | |||||||||
Moller Plesset perturbation | MP2 | 7.647 | 7.823 | 7.814 | 7.994 | 7.807 | 7.809 | 8.306 |