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Calculated Electron Affininty for HF (Hydrogen fluoride)

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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  
composite G2 -1.911
G3 -1.822
G3B3 -1.885
G4 -1.828
CBS-Q -1.922

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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -10.183 -4.225 -4.225 -3.197 -3.674 -3.854   -3.085 -3.346 -3.933 -2.676 -2.861 -3.566 -3.142 -2.819 -0.939 -0.807 -0.746 -3.142 -0.276 -0.215
density functional LSDA -9.419     -2.498 -2.908     -1.969                     -1.979    
BLYP -9.158 -3.606 -3.606 -2.730 -3.101 -3.255 -1.959 -2.304 -2.540 -3.344 -1.724 -1.990 -2.902 -2.342   -0.585 -0.497   -2.342 -0.106 -0.062
B1B95 -9.329 -3.818 -3.818 -2.948 -3.327 -3.558 -2.386 -2.941 -2.886 -3.611 -2.093 -2.309 -3.193 -2.653   -0.731 -0.616   -2.592 -0.194 -0.159
B3LYP -9.138 -3.549 -3.549 -2.662 -3.061 -3.218 -2.008 -2.291 -2.536 -3.303 -1.764 -1.991 -2.874 -2.339 -2.007 -0.533 -0.441 -0.398 -2.339 -0.056 -0.016
B3LYPultrafine   -3.549     -3.061 -3.217 -2.008 -2.291   -3.304 -1.765 -1.991 -2.874 -2.339   -0.533 -0.441     -0.056 -0.016
B3PW91 -9.204 -3.607 -3.607 -2.723 -3.131 -3.288 -2.146 -2.383 -2.627 -3.373 -1.855 -2.082 -2.958 -2.428   -0.573 -0.473   -2.428 -0.067 -0.026
mPW1PW91 -9.272 -3.642 -3.663 -2.766 -3.163 -3.323 -2.185 -2.414 -2.674 -3.425 -1.908 -2.135 -2.983 -2.463   -0.593 -0.491   -2.463 -0.075 -0.033
M06-2X -9.606 -3.879 -3.879 -2.963 -3.387 -3.548 -2.440 -2.585 -2.825 -3.635 -2.150 -2.273 -3.242 -2.599   -0.800 -0.658     -0.251 -0.195
PBEPBE -9.285 -3.662 -3.662 -2.777 -3.167 -3.322 -2.052 -2.365 -2.604 -3.407 -1.758 -2.033 -2.960 -2.396   -0.514 -0.421   -2.396 -0.028 0.012
PBEPBEultrafine   -3.662     -3.167 -3.322 -2.052 -2.365   -3.407 -1.758 -2.033 -2.960 -2.396   -0.514 -0.421     -0.028 0.012
PBE1PBE -9.390 -3.717 -3.717 -2.813 -3.232 -3.435 -2.235 -2.475 -2.716 -3.477 -1.940 -2.165 -3.045 -2.517   -0.591 -0.490     -0.076 -0.035
HSEh1PBE -9.362 -3.702 -3.702 -2.798 -3.213 -3.373 -2.203 -2.452 -2.695 -3.458 -1.914 -2.141 -3.029 -2.496   -0.589 -0.490     -0.076 -0.035
TPSSh -9.105 -3.491 -3.491 -2.628 -3.014 -3.164 -2.004 -2.318 -2.559 -3.249 -1.799 -2.040 -2.849 -2.360 -2.064 -0.652 -0.554 -0.503   -0.136 -0.101
wB97X-D -9.316 -3.741 -3.741 -2.840 -3.255 -3.413 -2.266 -2.525 -2.771 -3.498 -2.033 -2.258 -3.088 -2.587   -0.761 -0.634 -0.578   -0.177 -0.120
B97D3 -8.921 -3.525 -3.525 -2.721 -3.110 -3.278 -2.173 -2.397 -2.650 -3.361 -1.943 -2.186 -2.940 -2.489 -2.225 -0.846 -0.686 -0.631   -0.149  
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   -4.431 -4.431 -3.215 -3.589 -3.791 -2.288 -2.953 -3.236 -3.827 -2.127 -2.513 -3.577 -2.834 -2.370 -0.777 -0.661 -0.610 -2.834 -0.234 -0.181
MP2=FULL   -4.432 -4.432 -3.216 -3.591 -3.795 -2.290 -2.955 -3.239 -3.831 -2.133 -2.515 -3.579 -2.849 -2.377 -0.777 -0.663 -0.611 -2.848 -0.234 -0.182
MP3         -3.636   -4.339                            
MP3=FULL         -3.638   -2.538                            
MP4   -4.481     -3.638       -3.249         -2.845              
B2PLYP   -3.942 -3.942 -2.938 -3.341 -3.507 -2.181 -2.606 -2.864 -3.578 -1.962 -2.248 -3.198 -2.596   -0.691 -0.589     -0.186 -0.141
B2PLYP=FULL   -3.942 -3.942 -2.938 -3.342 -3.508 -2.182 -2.606 -2.865 -3.579 -1.965 -2.249 -3.198 -2.600   -0.691 -0.590     -0.186 -0.141
B2PLYP=FULLultrafine   -3.942 -3.942 -2.939 -3.342 -3.508 -2.182 -2.607 -2.865 -3.580 -1.965 -2.249 -3.199 -2.601   -0.691 -0.590     -0.186 -0.141
Configuration interaction CID   -4.464 -4.464 -3.263 -3.642     -3.028     -2.341   -3.619 -2.933           -0.243 -0.189
CISD     -4.469 -3.260 -3.640     -3.018     -2.315   -3.610 -2.922           -0.240 -0.188
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -4.481 -4.481 -3.251 -3.629 -3.819 -2.398 -2.984 -3.246 -3.845   -2.567 -3.588 -2.866   -0.774 -0.657   -2.867 -0.227 -0.176
QCISD(T)         -3.640     -2.979     -2.136 -2.547 -3.603 -2.847   -0.758 -0.637   -2.847 -0.221 -0.170
QCISD(T)=FULL         -3.642   -2.405       -2.141   -3.605 -2.862 -2.385 -0.758 -0.639 -0.587   -0.221 -0.170
Coupled Cluster CCD   -4.475 -4.475 -3.260 -3.634 -3.831 -2.487 -3.003 -3.268 -3.854 -2.270 -2.599 -3.606 -2.889   -0.794 -0.677   -2.889 -0.237 -0.184
CCSD         -3.631 -3.822 -2.449 -2.988 -3.251 -3.847 -2.233 -2.578 -3.590 -2.871 -2.428 -0.779 -0.661 -0.609   -0.229 -0.177
CCSD=FULL         -3.633         -3.851 -2.242 -2.580 -3.591 -2.886 -2.435 -0.779 -0.663 -0.611   -0.229 -0.178
CCSD(T)         -3.639 -3.837 -2.413 -2.979 -3.247 -3.848 -2.138 -2.552 -3.602 -2.848 -2.381 -0.760 -0.639 -0.587 -2.848 -0.222 -0.170
CCSD(T)=FULL         -3.641           -2.153 -2.554 -3.604 -2.863 -2.388 -0.760 -0.641 -0.589   -0.222 -0.171
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 cc-pV(T+d)Z 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 -2.556 -3.007 -2.391 -2.799 -2.726 -2.724     -2.945
density functional BLYP                 -2.068
B1B95                 -2.383
B3LYP -2.275 -2.647 -1.769 -2.096 -2.392 -2.394     -2.069
B3LYPultrafine                 -2.069
B3PW91                 -2.150
mPW1PW91                 -2.203
M06-2X                 -2.354
PBEPBE                 -2.102
PBEPBEultrafine                 -2.102
PBE1PBE                 -2.235
HSEh1PBE                 -2.209
TPSSh                 -2.109
wB97X-D -2.455 -2.841 -1.984 -2.330 -2.578 -2.579     -2.335
B97D3                 -2.260
Moller Plesset perturbation MP2 -2.482 -2.851 -2.181 -2.464 -2.667 -2.664     -2.512
MP2=FULL                 -2.516
B2PLYP                 -2.299
B2PLYP=FULL                 -2.300
B2PLYP=FULLultrafine                 -2.300
Configuration interaction CID                 -2.648
CISD                 -2.632
Quadratic configuration interaction QCISD                 -2.561
QCISD(T)                 -2.529
QCISD(T)=FULL                 -2.533
Coupled Cluster CCD                 -2.592
CCSD                 -2.571
CCSD=FULL                 -2.575
CCSD(T)                 -2.533
CCSD(T)=FULL                 -2.537
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.