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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 |
composite | G2 | 2.599 |
---|---|---|
G3 | 2.581 | |
G3B3 | 2.585 | |
G4 | 2.610 | |
CBS-Q | 2.563 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -4.722 | 0.700 | 0.700 | 0.727 | 0.553 | 0.553 | 1.418 | 1.081 | 1.081 | 0.611 | 1.372 | 0.940 | 1.237 | 1.325 | 1.432 | 1.420 | 1.408 | 1.237 | 1.420 | |
ROHF | 1.327 | ||||||||||||||||||||
density functional | LSDA | -3.131 | 2.068 | 2.068 | 2.089 | 1.991 | 1.991 | 3.074 | 2.640 | 2.640 | 2.091 | 2.413 | 2.832 | 3.089 | 3.084 | 2.832 | |||||
BLYP | -3.717 | 1.375 | 1.375 | 1.396 | 1.296 | 1.296 | 2.462 | 1.936 | 1.936 | 1.400 | 1.721 | 2.156 | 2.156 | ||||||||
B1B95 | -3.489 | 1.552 | 1.552 | 1.573 | 1.502 | 1.444 | 2.414 | 1.997 | 1.997 | 1.520 | 1.838 | 2.231 | 2.494 | 2.467 | 2.231 | ||||||
B3LYP | -3.442 | 1.649 | 1.649 | 1.665 | 1.546 | 1.546 | 2.599 | 2.150 | 2.150 | 1.638 | 2.508 | 1.955 | 2.345 | 2.463 | 2.614 | 2.598 | 2.591 | 2.345 | |||
B3LYPultrafine | 1.546 | 2.598 | |||||||||||||||||||
B3PW91 | -3.465 | 1.646 | 1.646 | 1.651 | 1.526 | 1.526 | 2.451 | 2.078 | 2.078 | 1.597 | 1.907 | 2.243 | 2.243 | ||||||||
mPW1PW91 | -3.499 | 1.643 | 1.620 | 1.622 | 1.515 | 1.515 | 2.439 | 2.056 | 2.035 | 1.559 | 1.893 | 2.221 | 2.221 | ||||||||
M06-2X | 1.592 | 1.473 | |||||||||||||||||||
PBEPBE | -3.679 | 1.471 | 1.471 | 1.479 | 1.370 | 1.370 | 2.442 | 1.959 | 1.959 | 1.451 | 1.775 | 2.157 | 2.157 | ||||||||
PBE1PBE | 1.467 | ||||||||||||||||||||
HSEh1PBE | 1.583 | 1.459 | 2.411 | 2.190 | |||||||||||||||||
TPSSh | 1.483 | 2.411 | 1.541 | 2.190 | |||||||||||||||||
wB97X-D | 1.699 | 1.591 | 2.550 | 2.166 | 2.482 | 2.550 | 2.329 | 2.549 | |||||||||||||
B97D3 | 1.602 | 1.491 | 2.558 | 2.112 | 2.561 | 2.464 | 2.300 | 2.561 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.660 | 0.967 | 0.967 | 1.012 | 1.124 | 1.124 | 2.182 | 1.761 | 1.761 | 1.396 | 2.119 | 1.574 | 2.123 | 2.303 | 2.311 | 2.414 | 2.443 | 2.123 | ||
MP2=FULL | -4.658 | 0.971 | 0.971 | 1.016 | 1.123 | 1.123 | 2.181 | 1.767 | 1.767 | 1.387 | 1.577 | 2.117 | 2.304 | 2.404 | 2.442 | ||||||
MP3 | 1.279 | ||||||||||||||||||||
MP3=FULL | 1.276 | 2.273 | |||||||||||||||||||
MP4 | 1.086 | 1.261 | 1.920 | 2.284 | |||||||||||||||||
B2PLYP | 1.345 | 2.206 | |||||||||||||||||||
Configuration interaction | CID | 0.977 | 0.977 | 1.070 | 1.163 | 1.762 | 1.603 | 2.049 | |||||||||||||
CISD | 0.897 | 0.897 | 0.988 | 1.113 | 1.719 | 1.557 | 2.013 | ||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.849 | 0.849 | 0.964 | 1.173 | 1.173 | 2.203 | 1.817 | 1.817 | 1.473 | 1.643 | 2.170 | 2.170 | ||||||||
QCISD(T) | 1.182 | 1.655 | 2.201 | 2.408 | 2.482 | ||||||||||||||||
Coupled Cluster | CCD | 1.017 | 1.017 | 1.128 | 1.282 | 1.282 | 2.286 | 1.911 | 1.911 | 1.569 | 1.743 | 2.254 | 2.444 | 2.505 | |||||||
CCSD(T) | 1.848 | 1.515 | 1.673 | 2.218 | 2.380 | 2.423 | 2.496 | 2.507 | 2.218 | ||||||||||||
CCSD(T)=FULL | 1.200 | 2.376 | 2.502 | ||||||||||||||||||
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 | 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 | 1.357 | 1.210 | 1.409 | 1.292 | 1.289 | 1.299 | 1.356 | ||
density functional | B3LYP | 2.352 | 2.214 | 2.415 | 2.316 | 2.288 | 2.279 | 2.500 | ||
PBEPBE | 2.317 | |||||||||
Moller Plesset perturbation | MP2 | 1.781 | 1.825 | 1.889 | 1.952 | 1.681 | 1.695 | 2.268 |