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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 | 2.318 |
---|---|---|
G3 | 2.419 | |
G3B3 | 2.384 | |
G4 | 2.394 | |
CBS-Q | 2.491 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.555 | |||||||||||||||||
density functional | LSDA | -2.513 | 2.623 | 3.390 | 2.771 | 2.771 | 3.007 | 3.058 | 3.058 | 2.592 | 2.565 | 2.733 | 2.974 | ||||||
BLYP | 2.707 | 1.992 | 2.732 | 2.160 | 2.160 | 2.464 | 2.507 | 2.508 | 1.998 | 2.271 | 1.940 | 2.135 | |||||||
B1B95 | 2.280 | 3.077 | 2.373 | 2.373 | 2.561 | 2.571 | 2.649 | 2.215 | 2.455 | 2.180 | 2.242 | 2.502 | 2.444 | ||||||
B3LYP | 3.220 | 2.390 | 3.222 | 2.546 | 2.546 | 2.791 | 2.834 | 2.835 | 2.350 | 2.618 | 2.330 | 2.463 | 2.737 | 2.637 | 2.400 | ||||
B3LYPultrafine | 2.546 | 2.637 | |||||||||||||||||
B3PW91 | 3.344 | 2.492 | 2.603 | 2.603 | 2.774 | 2.805 | 2.806 | 2.395 | 2.632 | 2.417 | 2.479 | ||||||||
mPW1PW91 | 2.523 | 3.353 | 2.633 | 2.633 | 2.807 | 2.827 | 2.828 | 2.417 | 2.652 | 2.444 | 2.495 | 2.750 | 2.634 | ||||||
M06-2X | 2.528 | ||||||||||||||||||
PBEPBE | 2.920 | 2.170 | 2.907 | 2.304 | 2.304 | 2.542 | 2.576 | 2.576 | 2.129 | 2.364 | 2.104 | 2.232 | 2.500 | 2.416 | |||||
HSEh1PBE | 2.462 | 3.300 | 2.582 | 2.582 | 2.800 | 2.800 | 2.371 | 2.609 | 2.387 | 2.454 | 2.706 | 2.600 | |||||||
TPSSh | 2.510 | 2.684 | 2.313 | 2.393 | |||||||||||||||
wB97X-D | 2.599 | 2.724 | 2.906 | 2.924 | 1.144 | 2.560 | 2.695 | ||||||||||||
B97D3 | 2.932 | 2.282 | 2.523 | 2.561 | 2.335 | 2.360 | 2.225 | 2.397 | |||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.563 | 1.722 | 1.722 | 1.977 | 1.977 | 1.891 | 1.809 | 1.628 | 1.977 | 2.212 | 2.231 | 1.930 | ||||||
MP2=FULL | 1.552 | 1.711 | 1.711 | 1.946 | 1.969 | 1.969 | 1.866 | 1.796 | 1.621 | 1.954 | 2.205 | 2.198 | -6.300 | ||||||
MP3 | 1.983 | ||||||||||||||||||
MP3=FULL | 1.975 | 2.201 | |||||||||||||||||
MP4 | 1.671 | 1.922 | 1.995 | ||||||||||||||||
Configuration interaction | CID | 2.069 | |||||||||||||||||
CISD | 2.056 | 2.214 | |||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.837 | 2.627 | 2.013 | 2.013 | 2.256 | 2.274 | 2.274 | 2.207 | 2.107 | 1.920 | 2.297 | 2.517 | 2.537 | 2.240 | ||||
QCISD(T) | 1.792 | 1.881 | 1.689 | 2.115 | 2.344 | 2.392 | |||||||||||||
Coupled Cluster | CCD | 1.886 | 2.059 | 2.059 | 2.283 | 2.305 | 2.305 | 1.955 | 2.512 | ||||||||||
CCSD | 2.037 | 1.940 | |||||||||||||||||
CCSD(T) | 1.805 | 1.894 | 1.701 | 2.126 | 2.352 | 2.402 | |||||||||||||
CCSD(T)=FULL | 1.798 | 1.887 | 1.696 | 2.105 | 2.348 | 2.370 | |||||||||||||
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 | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|
density functional | B3LYP | 3.339 | 2.640 | 3.323 | 2.632 | 3.284 | 3.122 | 2.390 | ||
PBEPBE | 2.166 | |||||||||
Moller Plesset perturbation | MP2 | 1.883 | 1.907 | 1.930 |