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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 | 1.904 |
---|---|---|
G3 | 1.866 | |
G3MP2 | 1.856 | |
G4 | 1.847 | |
CBS-Q | 1.842 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -4.445 | 0.143 | 0.143 | 0.924 | -0.289 | -0.289 | 0.502 | 0.046 | 0.046 | -0.469 | 0.337 | -0.042 | 0.027 | 0.500 | 0.288 | 0.279 | |
ROHF | 0.196 | 0.196 | -0.228 | -0.228 | 0.562 | 0.107 | 0.020 | 0.090 | ||||||||||
density functional | LSDA | -4.275 | 0.677 | 0.677 | 1.738 | 0.929 | 0.930 | 2.358 | 1.586 | 1.586 | 0.947 | 1.193 | 1.750 | 2.341 | ||||
BLYP | -4.518 | 0.225 | 0.225 | 1.299 | 0.484 | 0.484 | 2.001 | 1.121 | 1.121 | 0.503 | 0.741 | 1.303 | ||||||
B1B95 | -4.130 | 0.538 | 0.538 | 1.469 | 0.698 | 0.551 | 1.726 | 1.068 | 1.068 | 0.511 | 0.807 | 1.328 | 1.889 | |||||
B3LYP | -4.074 | 0.563 | 0.563 | 1.558 | 0.666 | 0.666 | 1.972 | 1.232 | 1.232 | 0.639 | 1.724 | 1.363 | 1.957 | 1.826 | ||||
B3LYPultrafine | 0.666 | 1.826 | ||||||||||||||||
B3PW91 | -4.078 | 0.609 | 0.609 | 1.546 | 0.611 | 0.611 | 1.763 | 1.131 | 1.131 | 0.558 | 0.866 | 1.213 | ||||||
mPW1PW91 | -4.063 | 0.647 | 0.596 | 1.514 | 0.604 | 0.604 | 1.747 | 1.103 | 1.060 | 0.494 | 0.860 | 1.176 | 1.696 | |||||
M06-2X | 0.864 | 0.772 | 1.689 | |||||||||||||||
PBEPBE | -4.534 | 0.299 | 0.456 | 0.456 | 1.867 | 1.043 | 1.043 | 0.455 | 0.726 | 1.193 | ||||||||
PBEPBEultrafine | 0.456 | |||||||||||||||||
PBE1PBE | 0.497 | |||||||||||||||||
HSEh1PBE | 0.523 | 0.506 | 1.106 | |||||||||||||||
TPSSh | 0.607 | 1.797 | 1.218 | |||||||||||||||
wB97X-D | 0.699 | 0.679 | 1.812 | 1.191 | 1.564 | 1.812 | 1.244 | 1.623 | ||||||||||
B97D3 | 0.545 | 0.586 | 1.880 | 1.137 | 1.699 | 1.594 | 1.240 | 1.722 | 1.720 | |||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.894 | 0.165 | 0.165 | 1.292 | 0.500 | 0.500 | 1.714 | 0.806 | 0.806 | 0.508 | 1.359 | 0.617 | 1.165 | 1.793 | |||
MP2=FULL | -4.895 | 0.166 | 0.484 | 0.484 | 1.702 | 0.801 | 0.801 | 0.611 | 1.783 | |||||||||
MP3 | 0.564 | 0.564 | ||||||||||||||||
MP3=FULL | 0.546 | 1.624 | ||||||||||||||||
MP4 | 0.589 | 1.254 | ||||||||||||||||
B2PLYP | 0.565 | 1.835 | 1.034 | 1.234 | 1.730 | |||||||||||||
B2PLYP=FULL | 0.417 | 0.560 | 1.831 | |||||||||||||||
B2PLYP=FULLultrafine | 0.561 | 0.779 | 1.222 | 1.718 | ||||||||||||||
Configuration interaction | CID | 0.326 | ||||||||||||||||
CISD | 0.311 | |||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.248 | 0.552 | 0.552 | 1.715 | 0.847 | 0.847 | |||||||||||
Coupled Cluster | CCD | 0.590 | ||||||||||||||||
CCSD | 0.561 | |||||||||||||||||
CCSD(T) | 0.581 | |||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.642 | 0.358 | 1.573 | 0.341 | 1.503 | 1.499 | 0.159 | ||
density functional | B3LYP | 2.563 | 1.531 | 2.565 | 1.576 | 2.352 | 2.338 | 1.590 | ||
PBEPBE | 1.441 | |||||||||
Moller Plesset perturbation | MP2 | 2.381 | 1.360 | 2.371 | 1.403 | 2.203 | 2.206 | 1.386 |