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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 | -0.019 |
---|---|---|
G3 | 0.069 | |
G4 | 0.056 |
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 | -7.094 | -0.055 | -0.582 | 0.075 | -1.204 | -0.537 | -0.102 | -0.296 | -0.296 | -0.576 | -0.240 | -0.558 | -0.351 | -0.250 | -0.076 | -0.124 | -0.139 | -0.125 | |
density functional | LSDA | -5.476 | 3.346 | -0.121 | 0.262 | -0.023 | -0.023 | 0.686 | 0.356 | 0.356 | 0.014 | 0.024 | 0.392 | 0.735 | ||||||
BLYP | -0.473 | -0.740 | -0.321 | -0.621 | -0.621 | 0.144 | -0.215 | -0.215 | -0.596 | -0.602 | -0.224 | |||||||||
B1B95 | -5.694 | -0.572 | -0.143 | -0.486 | -0.523 | 0.076 | -0.215 | -0.215 | -0.511 | -0.486 | -0.174 | 0.152 | 0.130 | |||||||
B3LYP | -5.597 | -0.124 | -0.436 | 0.019 | -0.343 | 0.313 | 0.012 | 0.012 | -0.332 | 0.117 | -0.324 | 0.001 | 0.136 | 0.346 | 0.324 | 0.323 | ||||
B3LYPultrafine | -0.343 | 0.324 | ||||||||||||||||||
B3PW91 | 0.004 | -0.304 | 0.100 | -0.254 | -0.254 | 0.301 | 0.039 | 0.039 | -0.246 | -0.217 | 0.049 | |||||||||
mPW1PW91 | -6.420 | 0.054 | -0.292 | 0.123 | -0.220 | -0.220 | 0.328 | 0.066 | 0.041 | -0.240 | -0.185 | 0.070 | ||||||||
M06-2X | -0.499 | -0.457 | ||||||||||||||||||
PBEPBE | -0.278 | -0.537 | -0.162 | -0.451 | -0.451 | 0.234 | -0.100 | -0.100 | -0.427 | -0.416 | -0.092 | |||||||||
PBE1PBE | -0.280 | |||||||||||||||||||
HSEh1PBE | -0.023 | -0.284 | 0.284 | 0.019 | ||||||||||||||||
TPSSh | -0.292 | 0.259 | -0.283 | 0.006 | ||||||||||||||||
wB97X-D | -0.353 | -0.308 | 0.252 | -0.022 | 0.096 | 0.252 | -0.026 | 0.245 | ||||||||||||
B97D3 | -0.275 | -0.484 | 0.166 | -0.133 | 0.181 | -0.023 | -0.135 | 0.193 | ||||||||||||
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 | MP2 | -1.164 | -1.371 | -1.002 | -1.207 | -1.207 | -0.583 | -0.856 | -0.856 | -0.859 | -0.727 | -1.032 | -0.537 | -0.251 | -0.162 | |||||
MP2=FULL | -1.166 | -1.376 | -1.005 | -1.214 | -1.214 | -0.588 | -0.859 | -0.859 | -0.875 | -1.037 | -0.553 | |||||||||
MP3 | -0.969 | |||||||||||||||||||
MP3=FULL | -0.975 | -0.378 | ||||||||||||||||||
MP4 | -1.318 | -1.284 | -0.536 | |||||||||||||||||
B2PLYP | -0.704 | -0.249 | ||||||||||||||||||
Configuration interaction | CID | -0.715 | -1.060 | -0.536 | -0.918 | -0.594 | ||||||||||||||
CISD | -0.740 | -1.073 | -0.570 | -0.934 | -0.605 | |||||||||||||||
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 | QCISD | -0.866 | -1.164 | -0.699 | -1.009 | -1.009 | -0.376 | -0.655 | -0.655 | -0.627 | -0.836 | -0.309 | ||||||||
QCISD(T) | -1.107 | -0.937 | -0.380 | |||||||||||||||||
Coupled Cluster | CCD | -0.813 | -1.141 | -0.627 | -0.984 | -0.984 | -0.394 | -0.642 | -0.828 | -0.324 | ||||||||||
CCSD | -0.983 | |||||||||||||||||||
CCSD(T) | -0.933 | -0.378 | ||||||||||||||||||
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 | 0.384 | -0.222 | 0.423 | -0.209 | 0.189 | 0.089 | -0.294 | ||
density functional | B3LYP | 0.477 | 0.109 | 0.497 | 0.122 | 0.254 | 0.144 | 0.101 | ||
PBEPBE | 0.012 | |||||||||
Moller Plesset perturbation | MP2 | -0.626 | -0.750 | -0.585 | -0.720 | -0.842 | -0.941 | -0.429 |