Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
composite | G4 | 4.951 |
---|
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.395 | 3.341 | 2.738 | 2.735 | 2.935 | 2.471 | 2.854 | 3.113 | 3.615 | 3.612 | 3.612 | 3.614 | |||||||
density functional | LSDA | 3.724 | 3.724 | 4.049 | 4.065 | 4.060 | 4.909 | 4.577 | 4.568 | 4.024 | 4.350 | 4.645 | 5.052 | 5.037 | ||||||
BLYP | 2.188 | 3.544 | 3.573 | 3.551 | 4.334 | 3.989 | 3.982 | 3.511 | 3.802 | 4.062 | ||||||||||
B1B95 | 3.153 | 3.201 | 2.857 | 4.025 | 3.638 | 3.630 | 3.141 | 3.415 | 3.708 | 4.182 | ||||||||||
B3LYP | 2.339 | 3.459 | 3.495 | 3.470 | 4.305 | 3.934 | 3.927 | 3.434 | 4.099 | 3.729 | 4.012 | 4.185 | 4.475 | 4.458 | 4.457 | |||||
B3LYPultrafine | 3.495 | 4.458 | ||||||||||||||||||
B3PW91 | 3.408 | 4.197 | 3.853 | 3.846 | 3.652 | 3.917 | ||||||||||||||
mPW1PW91 | 3.347 | 4.154 | 3.796 | 3.788 | 3.594 | 3.859 | ||||||||||||||
PBEPBE | 3.578 | 3.638 | 3.618 | 4.362 | 4.017 | 4.010 | 3.832 | 4.087 | ||||||||||||
TPSSh | 3.539 | 4.064 | 3.794 | |||||||||||||||||
wB97X-D | 3.918 | 3.560 | 3.680 | 3.918 | 3.608 | 4.088 | ||||||||||||||
B97D3 | 3.942 | 3.700 | 3.974 | 3.809 | 3.733 | 4.107 | ||||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.010 | 2.010 | 2.525 | 2.612 | 2.663 | 3.880 | 3.358 | 3.449 | 2.687 | 3.639 | 3.144 | 3.648 | 3.874 | 4.158 | 4.167 | ||||
MP2=FULL | 2.008 | 2.008 | 2.524 | 2.609 | 2.655 | 3.877 | 3.355 | 3.444 | 2.673 | 3.139 | 3.633 | 4.159 | ||||||||
MP3 | 2.562 | |||||||||||||||||||
MP3=FULL | 2.559 | 3.828 | ||||||||||||||||||
MP4 | 2.071 | 2.659 | 3.474 | |||||||||||||||||
B2PLYP | 3.800 | |||||||||||||||||||
Configuration interaction | CID | 2.446 | 2.501 | 3.160 | ||||||||||||||||
CISD | 2.486 | 2.543 | 3.170 | |||||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 3.842 | 3.329 | 3.417 | 3.160 | 3.588 | ||||||||||||||
QCISD(T) | 3.223 | 4.211 | ||||||||||||||||||
Coupled Cluster | CCD | 2.041 | 2.041 | 2.518 | 2.578 | 2.626 | 3.813 | 3.285 | 3.368 | 2.639 | 3.081 | 3.544 | 4.094 | |||||||
CCSD(T) | 3.220 | 3.678 | 4.209 | |||||||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.913 | 2.881 | 2.946 | ||||||
density functional | B3LYP | 4.080 | 4.049 | 3.361 | 3.359 | 4.090 | ||||
PBEPBE | 4.163 | |||||||||
Moller Plesset perturbation | MP2 | 3.465 | 3.524 | 3.729 |