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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 > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
semi-empirical | PM3 | |
---|---|---|
composite | G3B3 | 0.718 |
G4 | 0.554 |
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 | -0.330 | -0.289 | -0.385 | -0.466 | -0.342 | -0.115 | -0.284 | -0.337 | -0.204 | -0.289 | -0.114 | -0.105 | |||||||
density functional | LSDA | -11.897 | 0.842 | 0.860 | 0.859 | 0.958 | ||||||||||||||
BLYP | 0.371 | 0.391 | 0.315 | 0.338 | 0.338 | 0.507 | 0.333 | 0.356 | 0.328 | |||||||||||
B1B95 | 0.409 | |||||||||||||||||||
B3LYP | 0.472 | 0.492 | 0.422 | 0.445 | 0.445 | 0.596 | 0.446 | 0.442 | 0.505 | 0.442 | 0.595 | |||||||||
B3LYPultrafine | 0.582 | |||||||||||||||||||
B3PW91 | 0.423 | 0.438 | 0.378 | 0.394 | 0.394 | 0.511 | 0.415 | 0.394 | 0.422 | 0.410 | ||||||||||
mPW1PW91 | 0.448 | 0.397 | 0.397 | 0.522 | 0.421 | 0.409 | 0.399 | 0.496 | ||||||||||||
M06-2X | 0.535 | |||||||||||||||||||
PBE1PBE | 0.391 | |||||||||||||||||||
TPSSh | 0.460 | 0.581 | 0.462 | 0.480 | ||||||||||||||||
wB97X-D | 0.451 | 0.382 | 0.516 | 0.398 | 0.450 | 0.516 | 0.393 | 0.515 | ||||||||||||
B97D3 | 0.742 | 0.756 | 0.921 | 0.781 | 0.943 | 0.819 | 0.769 | 0.935 | ||||||||||||
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 | HF MP2 | 0.043 | 0.104 | -0.007 | 0.060 | 0.060 | 0.254 | 0.118 | 0.118 | 0.126 | 0.117 | 0.304 | 0.291 | 0.344 | ||||||
MP2=FULL | -13.817 | 0.046 | 0.112 | -0.005 | 0.070 | 0.070 | 0.260 | 0.130 | 0.142 | 0.121 | 0.195 | 0.315 | 0.294 | 0.338 | 0.352 | |||||
HF MP3 | 0.228 | |||||||||||||||||||
MP3=FULL | 0.236 | 0.403 | ||||||||||||||||||
HF MP4 | 0.329 | 0.312 | 0.376 | 0.391 | 0.487 | |||||||||||||||
Configuration interaction | HF CID | 0.383 | 0.408 | 0.338 | 0.369 | 0.430 | ||||||||||||||
HF CISD | 0.385 | 0.412 | 0.340 | 0.372 | 0.432 | |||||||||||||||
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 | HF QCISD | 0.385 | 0.412 | 0.372 | 0.372 | 0.522 | 0.432 | 0.432 | 0.385 | 0.404 | 0.525 | 0.543 | ||||||||
HF QCISD(T) | 0.367 | 0.404 | 0.435 | |||||||||||||||||
Coupled Cluster | HF CCD | 0.383 | 0.369 | 0.369 | 0.513 | 0.430 | 0.430 | 0.380 | 0.432 | 0.515 | 0.531 | |||||||||
HF CCSD | 0.372 | 0.404 | 0.435 | |||||||||||||||||
HF CCSD(T) | 0.367 | 0.540 | 0.574 | |||||||||||||||||
CCSD(T)=FULL | 0.376 | 0.417 | 0.451 | 0.543 | 0.527 | 0.573 | 0.576 | |||||||||||||
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 | -0.547 | -0.437 | -0.151 | -0.148 | -0.762 | -0.123 | -0.204 | ||
density functional | B3LYP | 0.136 | 0.229 | 0.469 | 0.472 | -0.030 | 0.422 | 0.505 | ||
PBEPBE | 0.489 | |||||||||
Moller Plesset perturbation | MP2 | -0.185 | -0.026 | 0.203 | 0.229 | -0.376 | -0.007 | 0.212 |