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Calculated Electron Affininty for HBr (hydrogen bromide)

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Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 -0.186
G3 -0.109
G3B3 -0.096
G3MP2 -0.097
G4 -0.116
CBS-Q -0.133

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 -5.940 -0.600 -1.088 -0.204 -0.630 -0.789 -0.211 -0.155 -0.321 -0.870 -0.235 -0.310 -0.642 -0.365 -0.288 -0.142 -0.235   -0.143 -0.236
ROHF   -0.603 -1.093 -0.207 -0.633 -0.793 -0.056 -0.155 -0.322   -0.236 -0.311 -0.647 -0.367 -0.289 -0.144 -0.237 -0.249 -0.145 -0.238
density functional LSDA -5.589 6.235 -0.829 -0.077 -0.371 -0.477 0.142 0.241 0.126 -0.561     -0.256 0.098   0.418        
BLYP -5.703 -0.913 -1.202 -0.500 -0.740 -0.851 -0.178 -0.139 -0.252 -0.919 -0.110 -0.209 -0.642 -0.265   0.016 -0.034   0.071 0.075
B1B95 -5.229 5.217 -1.241 -0.539 -0.766 -0.986 -0.455 -0.468 -0.448 -1.053 -0.309 -0.358 -0.745 -0.418   -0.184 -0.254   -0.182 -0.252
B3LYP -5.542 -0.698 -1.024 -0.293 -0.577 -0.696 -0.100 -0.022 -0.142 -0.769 -0.039 -0.111 -0.497 -0.164 -0.079 0.079 0.019 0.013 0.083 0.021
B3LYPultrafine   -0.695     -0.576 -0.697 -0.100 -0.019   -0.770 -0.039 -0.110 -0.495 -0.163   0.076 0.017   0.083 0.021
B3PW91 -5.542 -0.641 -0.999 -0.266 -0.584 -0.701 -0.196 -0.087 -0.203 -0.778 -0.140 -0.180 -0.507 -0.232   -0.015 -0.077   -0.004 -0.069
mPW1PW91 -8.984 -0.647 -1.018 -0.274 -0.605 -0.724 -0.212 -0.116 -0.234 -0.802 -0.165 -0.211 -0.530 -0.263   -0.034 -0.103   -0.025 -0.097
M06-2X -5.606 -0.710 -1.106 -0.277 -0.630 -0.753 -0.220 -0.106 -0.228 -0.842 -0.177 -0.219 -0.564 -0.290   -0.082 -0.153   -0.077 -0.151
PBEPBE -5.717 -0.824 -1.153 -0.436 -0.723 -0.833 -0.219 -0.156 -0.266 -0.904 -0.152 -0.230 -0.619 -0.285   0.001 -0.031   0.125 0.130
PBEPBEultrafine   -0.821     -0.720 -0.833 -0.218 -0.153   -0.905 -0.152 -0.231 -0.618 -0.286   0.003 -0.030   0.125 0.130
PBE1PBE -5.647 -1.067 -1.067 -0.313 -0.649 -0.649 -0.246 -0.146 -0.268 -0.847 -0.193 -0.243 -0.573 -0.296   -0.067 -0.125   -0.057 -0.118
HSEh1PBE -5.629 -0.693 -1.064 -0.308 -0.639 -0.758 -0.231 -0.126 -0.248 -0.836 -0.175 -0.221 -0.563 -0.276   -0.049 -0.109   -0.040 -0.102
TPSSh -5.490 -0.553 -0.908 -0.202 -0.516 -0.630 -0.132 -0.040 -0.156 -0.704 -0.085 -0.129 -0.437 -0.181 -0.116 0.040 -0.029 -0.033 0.044 -0.026
wB97X-D -5.720 -0.719 -1.102 -0.348 -0.689 -0.807 -0.285 -0.196 -0.319 -0.880 -0.250 -0.296 65.983 -0.353 -0.280 -0.124 -0.205 -0.210 -0.117 -0.204
B97D3 -5.503 -0.844 -1.152 -0.469 -0.730 -0.843 -0.247 -0.172 -0.285 -0.910 -0.183 -0.251 -0.627 -0.301 -0.226 -0.063 -0.117 -0.119 -0.048 -0.100
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   -0.941 -1.144 -0.500 -0.632 -0.925 -0.307 -0.267 -0.627 -0.940 -0.263 -0.549 -0.897 -0.534 -0.367 -0.215 -0.308 -0.287 -0.203 -0.309
MP2=FULL   -0.944 -1.149 -0.511 -0.636 -0.942 -0.325 -0.260 -0.632 -0.979 -0.275 -0.558 -0.910 -0.580 -0.399 -0.234 -0.390 -0.331 -0.222 -0.402
MP3         -0.723   -1.013       -0.337 -0.654 -0.997 -0.598         -0.295 -0.376
MP3=FULL   -1.035 -1.252 -0.594 -0.732 -1.034 -0.427 -0.368 -0.737 -1.049 -0.362 -0.664 -1.010 -0.638   -0.323 -0.448   -0.312 -0.455
MP4   -1.066     -0.774       -0.748   -0.338 -0.681 -1.040 -0.604   -0.315 -0.352   -0.299 -0.349
MP4=FULL   -1.069     -0.782       -0.756   -0.352   -1.053 -0.644   -0.331 -0.421   -0.315 -0.424
B2PLYP   -0.861 -1.166 -0.440 -0.697 -0.858 -0.279 -0.212 -0.385 -0.912 -0.202 -0.345 -0.709 -0.365   -0.107 -0.167   -0.098 -0.164
B2PLYP=FULL   -0.861 -1.167 -0.443 -0.698 -0.863 -0.284 -0.209 -0.386 -0.922 -0.205 -0.346 -0.712 -0.376   -0.112 -0.188   -0.102 -0.188
B2PLYP=FULLultrafine   -0.859 -1.167 -0.443 -0.698 -0.864 -0.286 -0.210 -0.387 -0.923 -0.206 -0.347 -0.712 -0.376   -0.112 -0.188   -0.103 -0.189
Configuration interaction CID   -1.062 -1.260 -0.610 -0.745     -0.376     -0.373   -0.994 -0.610         -0.326 -0.425
CISD   -1.065 -1.270 -0.612 -0.755     -0.384     -0.373   -0.993 -0.610         -0.320 -0.423
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   -1.075 -1.290 -0.619 -0.767 -1.040 -0.440 -0.398 -0.719 -1.032 -0.347 -0.657 -1.005 -0.590   -0.293 -0.363   -0.280 -0.362
QCISD(T)         -0.786     -0.407     -0.321 -0.669 -1.029 -0.585   -0.282 -0.322   -0.265 -0.319
QCISD(T)=FULL         -0.794   -0.476       -0.340   -1.042 -0.623 -0.415 -0.298 -0.390 -0.320 -0.281 -0.392
Coupled Cluster CCD   -1.072 -1.279 -0.618 -0.756 -1.035 -0.431 -0.393 -0.732 -1.030 -0.360 -0.666 -1.014 -0.604   -0.321 -0.389   -0.311 -0.388
CCSD         -0.765 -1.039 -0.441 -0.398 -0.719 -1.032 -0.348 -0.657 -1.004 -0.589 -0.417 -0.298 -0.365 -0.333 -0.286 -0.364
CCSD=FULL         -0.773         -1.071 -0.366 -0.664 -1.016 -0.628 -0.445 -0.314 -0.435 -0.369 -0.302 -0.441
CCSD(T)         -0.785 -1.063 -0.454 -0.407 -0.730 -1.027 -0.322 -0.669 -1.029 -0.584 -0.388 -0.285 -0.323 -0.286 -0.269 -0.320
CCSD(T)=FULL         -697.000           -0.341 -0.675 -1.042 -0.624 -0.415 -0.301 -0.392 -0.321 -0.285 -0.394
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 0.213   0.233   -0.086 0.311 -0.451   -0.382
ROHF             -0.454   -0.384
density functional LSDA             0.036    
BLYP             -0.341   -0.270
B1B95             -0.481   -0.426
B3LYP 0.037   0.262   -0.194 0.228 -0.233   -0.172
B3LYPultrafine             -0.233   -0.172
B3PW91             -0.291   -0.244
mPW1PW91             -0.324   -0.274
M06-2X             -0.344   -0.297
PBEPBE             -0.357   -0.293
PBEPBEultrafine             -0.357   -0.293
PBE1PBE             -0.360   -0.306
HSEh1PBE             -0.339   -0.285
TPSSh             -0.240   -0.189
wB97X-D -0.042   0.156   -0.232 0.116 -0.417   -0.364
B97D3             -0.358   -0.312
Moller Plesset perturbation MP2 -0.035   -0.018   -0.472 0.076 -0.608   -0.514
MP2=FULL             -0.639   -0.543
ROMP2             -0.621    
MP3             -0.665   -0.583
MP3=FULL             -0.693   -0.610
MP4             -0.671   -0.588
MP4=FULL             -0.699   -0.612
B2PLYP             -0.435   -0.364
B2PLYP=FULL             -0.443   -0.372
B2PLYP=FULLultrafine             -0.443   -0.372
Configuration interaction CID             -0.677   -0.602
CISD             -0.676   -0.602
Quadratic configuration interaction QCISD             -0.654   -0.579
QCISD(T)             -0.649   -0.570
QCISD(T)=FULL             -0.677   -0.594
Coupled Cluster CCD             -0.669   -0.592
CCSD             -0.653   -0.578
CCSD=FULL             -0.680   -0.602
CCSD(T)             -0.649   -0.570
CCSD(T)=FULL             -0.676   -0.594
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.