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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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composite | G4 | 1.680 |
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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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.725 | 0.486 | 0.806 | 0.540 | 0.540 | 0.712 | 0.645 | 0.493 | 0.603 | 0.557 | 0.641 | ||||||||
density functional | LSDA | -4.937 | 2.127 | 1.929 | 2.067 | |||||||||||||||
BLYP | 1.462 | 1.305 | 1.526 | 1.349 | 1.349 | 1.581 | 1.499 | |||||||||||||
B3LYP | 1.625 | 1.447 | 1.688 | 1.487 | 1.488 | 1.684 | 1.620 | 1.469 | 1.538 | |||||||||||
B3PW91 | 1.571 | 1.384 | 1.630 | 1.419 | 1.419 | 1.568 | 1.529 | 1.381 | ||||||||||||
mPW1PW91 | 1.583 | 1.420 | 1.420 | 1.573 | 1.524 | 1.403 | ||||||||||||||
M06-2X | 1.357 | 1.423 | ||||||||||||||||||
PBE1PBE | 1.404 | |||||||||||||||||||
HSEh1PBE | 1.564 | 1.403 | 1.564 | 1.424 | ||||||||||||||||
TPSSh | 1.403 | 1.554 | 1.362 | 1.420 | ||||||||||||||||
wB97X-D | 1.354 | 1.457 | 1.618 | 1.580 | 1.495 | 1.618 | 1.479 | 1.549 | ||||||||||||
B97D3 | 1.762 | 1.649 | 1.856 | 1.792 | 1.794 | 1.657 | 1.708 | 1.803 | ||||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.049 | 0.951 | 1.149 | 1.015 | 1.015 | 1.228 | 1.149 | 1.130 | 0.898 | 1.286 | 1.355 | ||||||||
MP2=FULL | 1.056 | 1.028 | 1.028 | 1.239 | 1.167 | 1.297 | 1.199 | |||||||||||||
MP3=FULL | 1.188 | 1.393 | ||||||||||||||||||
MP4 | 1.238 | |||||||||||||||||||
B2PLYP | 1.301 | 1.389 | ||||||||||||||||||
Configuration interaction | CID | 1.063 | 1.180 | |||||||||||||||||
CISD | 1.062 | |||||||||||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.281 | 1.263 | 1.263 | 1.465 | 1.392 | 1.392 | 1.259 | ||||||||||||
QCISD(T) | 1.269 | |||||||||||||||||||
Coupled Cluster | CCD | 1.264 | 1.391 | |||||||||||||||||
CCSD | 1.264 | |||||||||||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.934 | 0.586 | 0.963 | 0.667 | 0.590 | -1.043 | 0.543 | ||
density functional | B3LYP | 1.714 | 1.444 | 1.730 | 1.495 | 1.397 | 0.079 | 1.508 | ||
PBEPBE | 1.441 | |||||||||
Moller Plesset perturbation | MP2 | 1.251 | 1.101 | 1.325 | 1.189 | 0.877 | -0.762 | 1.161 |