![]() |
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 | 0.981 |
---|---|---|
G3 | 0.975 | |
G3B3 | 0.974 | |
G4 | 0.960 | |
CBS-Q | 0.883 |
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 | -9.554 | -0.363 | -0.348 | -0.280 | -0.273 | -0.280 | -0.077 | -0.147 | -0.154 | -0.214 | -0.327 | -0.231 | -0.112 | -0.056 | 0.000 | -0.001 | -0.002 | -0.112 | -0.000 | |
density functional | LSDA | -7.676 | 1.754 | 1.044 | 1.077 | 1.089 | 1.085 | 1.246 | 1.197 | 1.193 | 1.141 | 1.118 | 1.226 | 1.317 | 1.226 | ||||||
BLYP | -8.133 | 0.417 | 0.439 | 0.469 | 0.483 | 0.477 | 0.683 | 0.599 | 0.593 | 0.542 | 0.507 | 0.637 | |||||||||
B1B95 | -8.216 | 0.419 | 0.456 | 0.472 | 0.461 | 0.630 | 0.551 | 0.560 | 0.516 | 0.501 | 0.603 | 0.711 | 0.699 | 0.603 | |||||||
B3LYP | -8.064 | 0.551 | 0.574 | 0.605 | 0.618 | 0.612 | 0.790 | 0.728 | 0.722 | 0.676 | 0.458 | 0.645 | 0.762 | 0.809 | 0.868 | 0.862 | 0.862 | 0.762 | |||
B3LYPultrafine | 0.619 | ||||||||||||||||||||
B3PW91 | -8.139 | 0.545 | 0.560 | 0.595 | 0.603 | 0.598 | 0.741 | 0.697 | 0.692 | 0.643 | 0.629 | 0.722 | |||||||||
mPW1PW91 | -8.720 | 0.528 | 0.525 | 0.559 | 0.582 | 0.578 | 0.726 | 0.676 | 0.655 | 0.605 | 0.592 | 0.685 | 0.685 | ||||||||
M06-2X | 0.458 | 0.493 | |||||||||||||||||||
PBEPBE | -8.172 | 0.527 | 0.543 | 0.572 | 0.579 | 0.575 | 0.750 | 0.680 | 0.676 | 0.622 | 0.606 | 0.711 | 0.711 | ||||||||
PBE1PBE | 0.564 | ||||||||||||||||||||
HSEh1PBE | 0.509 | 0.563 | 0.713 | 0.692 | |||||||||||||||||
TPSSh | 0.581 | 0.721 | 0.617 | 0.689 | |||||||||||||||||
wB97X-D | 0.539 | 0.643 | 0.788 | 0.740 | 0.485 | 0.478 | 0.769 | 0.847 | |||||||||||||
B97D3 | 0.692 | 0.716 | 0.908 | 0.825 | 0.963 | 0.520 | 0.866 | 0.969 | |||||||||||||
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 | -9.283 | -0.076 | 0.108 | 0.012 | 0.180 | 0.188 | 0.379 | 0.324 | 0.337 | 0.362 | -0.102 | 0.239 | 0.469 | 0.566 | 0.570 | 0.631 | 0.654 | 0.469 | ||
MP2=FULL | -9.273 | -0.071 | 0.118 | 0.015 | 0.190 | 0.197 | 0.386 | 0.335 | 0.348 | 0.377 | 0.246 | 0.475 | 0.570 | 0.652 | |||||||
MP3 | 0.326 | ||||||||||||||||||||
MP3=FULL | 0.334 | 0.518 | |||||||||||||||||||
MP4 | 0.074 | 0.387 | 0.550 | 0.680 | |||||||||||||||||
B2PLYP | 0.439 | 0.632 | |||||||||||||||||||
Configuration interaction | CID | 0.058 | 0.291 | 0.148 | 0.361 | 0.502 | |||||||||||||||
CISD | 0.287 | 0.139 | 0.357 | 0.496 | |||||||||||||||||
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 | 0.087 | -29.687 | 0.175 | 0.403 | 0.418 | 0.581 | 0.545 | 0.568 | 0.595 | 0.469 | 0.692 | 0.692 | ||||||||
QCISD(T) | 0.479 | 0.709 | 0.831 | 0.857 | |||||||||||||||||
Coupled Cluster | CCD | 0.091 | 0.334 | 0.180 | 0.403 | 0.413 | 0.575 | 0.548 | 0.563 | 0.595 | 0.463 | 0.686 | 0.813 | 0.832 | |||||||
CCSD | 0.403 | ||||||||||||||||||||
CCSD(T) | 0.480 | 0.709 | 0.831 | 0.857 | 0.709 | ||||||||||||||||
CCSD(T)=FULL | 0.417 | ||||||||||||||||||||
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 | -0.248 | -0.267 | -0.071 | -0.071 | -0.468 | -1.958 | -0.215 | ||
density functional | B3LYP | 0.615 | 0.599 | 0.735 | 0.734 | 0.415 | -0.801 | 0.646 | ||
PBEPBE | 0.598 | |||||||||
Moller Plesset perturbation | MP2 | 0.040 | 0.178 | 0.242 | 0.389 | -0.185 | -1.690 | 0.363 |