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Calculated Electron Affininty for Br (Bromine atom)

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Experimental Electron Affinity is 3.363583 ± 0.000044 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 3.478
G3 3.388
G3B3 3.401
G3MP2 3.420
G4 3.395
CBS-Q 3.570

Electron Affinities in eV
Methods with standard basis sets
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-pVDZ daug-cc-pVTZ
hartree fock HF -2.843 1.523 1.500 2.050 1.933 1.933 2.486 2.309 2.309   2.413 2.318 1.959 2.269 2.354 2.496 2.399 2.394 2.495 2.399
ROHF   1.525 1.598 2.052 2.028 2.028 2.581 2.406 2.406   2.546 2.418 2.053 2.402 2.491 2.593 2.536 2.532 2.593 2.536
density functional LSDA -1.251 9.721 3.127 3.578 3.562 3.562 4.311 4.089 4.082 3.557     3.594 4.074   4.280        
BLYP   2.084 2.137 2.641 2.597 2.597 3.447 3.146 3.146 2.553 3.427 3.261 2.628 3.184   3.461 3.419   3.545 3.422
B1B95 -1.730 8.359 2.317 2.766 2.796 2.703 3.344 3.154 3.154 2.672 3.398 3.253 2.780 3.222   3.451 3.390   3.451 3.390
B3LYP   2.345 2.396 2.888 2.841 2.841 3.578 3.335 3.335 2.798 3.555 3.390 2.872 3.359 3.469 3.595 3.549 3.543 3.595 3.549
B3LYPultrafine   2.345     2.841 2.841 3.578 3.335   2.798 3.554 3.390 2.872 3.359   3.595 3.548   3.595 3.549
B3PW91   2.478 2.512 2.988 2.928 2.928 3.548 3.356 3.356 2.879 3.517 3.397 2.967 3.363   3.572 3.510   3.572 3.510
mPW1PW91 -5.024 2.458 2.488 2.964 2.899 2.899 3.521 3.316 3.316 2.849 3.480 3.356 2.940 3.320   3.544 3.472   3.544 3.473
M06-2X -1.740 2.407 2.400 2.961 2.908 2.909 3.509 3.300 3.300 2.854 3.452 3.319 2.926 3.279   3.498 3.428   3.498 3.427
PBEPBE   2.320 2.352 2.841 2.783 2.783 3.533 3.265 3.265 2.732 3.503 3.324 2.822 3.287   3.549 3.495   3.550 3.496
PBEPBEultrafine   2.332     2.783 2.783 3.533 3.265   2.732 3.501 3.324 2.822 3.287   3.549 3.495   3.550 3.496
PBE1PBE -1.805 2.452 2.452 2.932 2.867 2.867 3.499 3.290 3.290 2.816 3.461 3.331 2.906 3.294   3.518 3.454   3.518 3.454
HSEh1PBE -1.809 2.421 2.450 2.923 2.861 2.861 3.500 3.296 3.296 2.812 3.466 3.343 2.901 3.305   3.525 3.463   3.525 3.463
TPSSh -1.845 2.452 2.468 2.949 2.880 2.880 3.509 3.306 3.306 2.832 3.471 3.345 2.925 3.311 3.391 3.533 3.467 3.461 3.533 3.468
wB97X-D -1.814 2.482 2.507 2.954 2.899 2.899 3.527 3.303 3.303 2.866 3.478 3.350 2.934 3.319 3.416 3.556 3.475 3.469 3.555 3.475
B97D3 -1.869 2.257 2.270 2.823 2.812 2.799 3.624 3.339 3.335 2.676 3.449 3.360 2.827 3.254 3.358 3.568 3.445 3.439 3.569 3.447
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -2.843 1.729 2.152 2.301 2.639 2.639 3.261 2.909 2.909 2.740 3.409 3.034 2.595 3.224 3.483 3.401 3.487 3.583 3.415 3.491
MP2=FULL -2.843 1.728 2.152 2.296 2.656 2.656 3.278 2.935 2.935 2.768 3.446 3.027 2.597 3.220 3.479 3.401 3.485 3.580 3.415 3.490
ROMP2 -2.843 2.134 2.134 2.302 2.624 2.624 3.247 2.897 2.897 2.721 3.390 3.016 2.578 3.198   3.382     3.396 3.464
MP3         2.576   2.576       3.337 2.932 2.511 3.128         3.329 3.378
MP3=FULL   1.742 2.064 2.313 2.578 2.578 3.193 2.831 2.831 2.691 3.327 2.921 2.509 3.119   3.316 3.368   3.326 3.370
MP4   1.747     2.539       2.830   3.357 2.934 2.481 3.147   3.325 3.421   3.341 3.425
MP4=FULL   1.745     2.544       2.844   3.379   2.480 3.142   3.326 3.420   3.342 3.425
B2PLYP   2.096 2.262 2.647 2.721 2.721 3.407 3.130 3.129 2.728 3.438 3.204 2.724 3.244   3.467 3.460   3.473 3.461
B2PLYP=FULL   2.096 2.262 2.646 2.727 2.727 3.412 3.139 3.139 2.737 3.450 3.202 2.725 3.243   3.467 3.459   3.474 3.461
B2PLYP=FULLultrafine   2.096 2.262 2.646 2.727 2.727 3.412 3.139 3.139 2.737 3.450 3.202 2.725 3.243   3.467 3.459   3.474 3.461
Configuration interaction CID   1.741 1.996 2.316 2.495     2.771     3.185   2.441 2.991         3.206 3.203
CISD   1.741 1.987 2.315 2.486     2.765     3.176   2.433 2.982         3.201 3.193
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.749 2.026 2.326 2.530 2.530 3.147 2.807 2.807 2.633 3.274 2.903 2.472 3.083   3.276 3.316   3.287 3.318
QCISD(T)         2.528     2.820     3.337 2.921 2.471 3.125   3.313 3.394   3.329 3.397
QCISD(T)=FULL         2.533   3.166       3.348   2.470 3.119 3.396 3.313 3.390 3.495 3.328 3.393
Coupled Cluster CCD   1.749 2.036 2.327 2.541 2.541 3.153 2.814 2.814 2.645 3.283 2.910 2.482 3.095   3.279 3.327   3.288 3.329
CCSD         2.531 2.531 3.146 2.807 2.807 2.634 3.274 2.904 2.473 3.084 3.332 3.273 3.316 3.417 3.284 3.319
CCSD=FULL         2.535         2.642 3.281 2.894 2.471 3.077 3.324 3.271 3.310 3.409 3.282 3.313
CCSD(T)         2.529 2.529 3.161 2.821 2.821 2.675 3.337 2.921 2.472 3.126 3.404 3.312 3.395 3.502 3.327 3.397
CCSD(T)=FULL         2.534           3.348 2.912 2.471 3.120 3.398 3.311 3.391 3.497 3.326 3.393
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-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.334   2.334   1.974 2.463 2.144   2.257
ROHF             2.273   2.389
density functional LSDA             3.973    
BLYP             2.999   3.180
B1B95             3.072   3.216
B3LYP 3.300   3.300   2.903 3.538 3.192   3.352
B3LYPultrafine             3.192   3.352
B3PW91             3.218   3.355
mPW1PW91             3.177   3.312
M06-2X             3.135   3.283
PBEPBE             3.118   3.283
PBEPBEultrafine             3.118   3.283
PBE1PBE             3.147   3.288
HSEh1PBE             3.157   3.300
TPSSh             3.169   3.303
wB97X-D 3.327   3.327   2.993 3.511 3.170   3.312
B97D3             3.092   3.248
Moller Plesset perturbation MP2 2.645   2.645   2.158 2.786 3.101   3.240
MP2=FULL             3.098   3.233
ROMP2             3.076   3.213
MP3             3.007   3.137
MP3=FULL             3.000   3.125
MP4             3.026   3.160
MP4=FULL             3.022   3.155
B2PLYP             3.096   3.247
B2PLYP=FULL             3.095   3.245
B2PLYP=FULLultrafine             3.095   3.245
Configuration interaction CID             2.874   2.981
CISD             2.865   2.973
Quadratic configuration interaction QCISD             2.964   3.090
QCISD(T)             3.006   3.137
QCISD(T)=FULL             3.001   3.129
Coupled Cluster CCD             2.975   3.101
CCSD             2.966   3.092
CCSD=FULL             2.959   3.081
CCSD(T)             3.007   3.138
CCSD(T)=FULL             3.002   3.130
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.