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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 | 0.489 |
---|---|---|
G3 | 0.546 | |
G4 | 0.545 | |
CBS-Q | 0.540 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -4.499 | -0.836 | -0.836 | -0.701 | -0.777 | -0.787 | -0.079 | -0.415 | -0.430 | -0.773 | -0.087 | -0.513 | -0.306 | -0.197 | -0.046 | -0.089 | -0.091 | |
density functional | BLYP | -4.028 | -0.580 | -0.580 | -0.417 | -0.449 | -0.456 | 0.576 | 0.055 | 0.044 | -0.409 | -0.128 | 0.217 | ||||||
B1B95 | -3.971 | -0.498 | -0.498 | -0.371 | -0.408 | -0.504 | 0.418 | 0.003 | -0.011 | -0.128 | 0.129 | ||||||||
B3LYP | -3.843 | -0.368 | -0.368 | -0.217 | -0.254 | -0.262 | 0.662 | 0.208 | 0.195 | -0.225 | 0.501 | 0.047 | 0.353 | 0.492 | 0.694 | 0.667 | 0.669 | ||
B3LYPultrafine | -0.254 | 0.662 | 0.354 | ||||||||||||||||
B3PW91 | -3.764 | -0.216 | -0.216 | -0.096 | -0.127 | -0.135 | 0.673 | 0.294 | 0.280 | -0.105 | 0.150 | 0.416 | |||||||
mPW1PW91 | -3.774 | -0.220 | -0.220 | -0.103 | -0.134 | -0.143 | 0.660 | 0.279 | 0.265 | -0.115 | 0.141 | 0.398 | |||||||
M06-2X | -0.412 | ||||||||||||||||||
PBEPBE | -3.908 | -0.337 | -0.337 | -0.201 | -0.228 | -0.237 | 0.703 | 0.231 | 0.217 | -0.202 | 0.068 | 0.377 | 0.741 | ||||||
PBEPBEultrafine | -0.228 | ||||||||||||||||||
TPSSh | -0.160 | 0.641 | -0.136 | 0.381 | |||||||||||||||
wB97X-D | -0.358 | -0.262 | 0.570 | 0.148 | 0.430 | -0.033 | 0.276 | 0.551 | |||||||||||
B97D3 | -0.385 | -0.280 | 0.621 | 0.161 | 0.619 | 0.453 | 0.311 | 0.642 | |||||||||||
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 | ||
Moller Plesset perturbation | MP2 | -5.229 | -1.056 | -1.056 | -0.870 | -0.774 | -0.732 | -0.258 | -0.207 | -0.539 | 0.069 | -0.312 | 0.104 | 0.432 | 0.462 | ||||
MP2=FULL | -5.233 | -1.058 | -1.058 | -0.872 | -0.773 | -0.733 | 0.205 | -0.256 | -0.206 | -0.542 | -0.314 | 0.093 | 0.429 | 0.447 | |||||
MP3=FULL | -0.813 | 0.126 | |||||||||||||||||
MP4 | -1.124 | -0.845 | |||||||||||||||||
B2PLYP=FULLultrafine | -0.473 | ||||||||||||||||||
Configuration interaction | CID | -1.075 | -1.075 | -0.892 | -0.826 | -0.341 | |||||||||||||
CISD | -1.028 | -1.028 | -0.843 | -0.802 | -0.321 | ||||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | -1.023 | -1.023 | -0.822 | -0.776 | -0.724 | 0.168 | -0.269 | -0.207 | -0.517 | -0.303 | 0.086 | |||||||
QCISD(T) | -0.783 | ||||||||||||||||||
Coupled Cluster | CCD | -1.126 | -1.126 | -0.935 | -0.850 | -0.799 | 0.084 | -0.338 | -0.277 | -0.591 | -0.379 | 0.025 | |||||||
CCSD | -0.775 | 0.578 | -0.208 | ||||||||||||||||
CCSD(T) | -0.783 | 0.621 | -0.205 | -0.305 | 0.115 | 0.453 | 0.473 | ||||||||||||
CCSD(T)=FULL | -0.783 | -0.308 | 0.099 | 0.450 | |||||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.198 | -0.301 | -0.080 | -0.219 | -0.239 | -0.233 | -0.194 | ||
density functional | B3LYP | 0.287 | 0.227 | 0.466 | 0.389 | 0.246 | 0.245 | 0.490 | ||
PBEPBE | 0.509 | |||||||||
Moller Plesset perturbation | MP2 | -0.338 | -0.260 | -0.154 | -0.094 | -0.348 | -0.346 | 0.254 |