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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for F (Fluorine atom)

Experimental Electron Affinity is 3.40129 ± 0.000003 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 G1 3.461
G2MP2 3.449
G2 3.477
G3 3.401
G3B3 3.414
G3MP2 3.411
G4 3.501
CBS-Q 3.387
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) 6-311+G(3df,2pd) 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 -10.155 -1.983 -1.983 -0.291 -0.394 -0.394 1.277 0.164 0.164 -0.451   1.193 0.899 -0.252 0.511 0.839 1.284 1.195 1.180 1.283 1.195
ROHF   -1.973 -1.973 -0.273 -0.308 -0.308 1.367 0.258 0.258       0.999 -0.160 0.636 0.971 1.394 1.326 1.313 1.393 1.325
density functional LSDA -8.400 -0.031 -0.031 1.990 1.988 1.988 4.630 2.872 2.872 1.981     3.975 2.115 3.410   4.684 4.631   4.660 4.649
BLYP -9.351 -1.162 -1.162 0.852 0.847 0.847 3.618 1.707 1.707 0.801     2.913 0.968 2.307   3.692 3.672   3.722 3.701
B1B95 -8.824 -0.833 -0.833 1.027 1.000 1.000 3.260 1.725 1.725 0.959 3.271   2.717 1.127 2.216   3.303 3.258   3.312 3.267
B3LYP -9.010 -0.864 -0.864 1.070 1.049 1.049 3.513 1.837 1.837 1.004   3.456 2.918 1.175 2.376 2.865 3.561 3.530 3.526 3.572 3.541
B3LYPultrafine   -0.864 -0.864 1.070 1.049 1.049 3.513 1.837 1.837 1.004 3.456 3.456 2.918 1.175 2.376   3.561 3.530   3.572 3.541
B3PW91 -8.909 -0.717 -0.717 1.140 1.108 1.108 3.385 1.857 1.857 1.061     2.843 1.234 2.344   3.427 3.385   3.437 3.395
mPW1PW91 -8.939 -0.766 -0.766 1.067 1.030 1.030 3.286 1.756 1.756 0.981     2.722 1.175 2.231   3.312 3.261 3.249 3.322 3.271
M06-2X -8.838 -0.602 -0.602 1.141 1.113 1.113 3.185 1.843 1.843 1.091     2.837 1.224 2.393   3.204 3.296   3.206 3.298
PBEPBE -9.186 -0.938 -0.938 1.004 0.985 0.985 3.608 1.791 1.791 0.938   3.545 2.927 1.111 2.353   3.684 3.653   3.717 3.682
PBEPBEultrafine   -0.938     0.985 0.985 3.608 1.791       3.545 2.927 1.111 2.353   3.684 3.653   3.717 3.682
PBE1PBE -9.030 -0.830 -0.830 1.016 0.978 0.978 3.245 1.698 1.698 0.929     2.689 1.108 2.186   3.292 3.243   3.302 3.252
HSEh1PBE -9.042 -0.844 -0.844 1.007 0.972 0.972 3.258 1.699 1.699 0.922     2.703 1.098 2.187   3.298 3.241   3.307 3.250
TPSSh -9.162 -0.893 -0.893 0.959 0.921 0.921 3.271 1.694 1.694 0.872     2.698 1.043 2.187 2.640 3.322 3.275 3.271 3.343 3.295
wB97X-D -8.891 -0.661 -0.661 1.186 1.163 1.163 3.403 1.878 1.878 1.117     2.831 1.279 2.329 2.777 3.436 3.363 3.340 3.445 3.371
B97D3 -8.806 -0.714 -0.714 1.129 1.105 1.105 3.569 1.883 1.883 1.063 3.512   2.927 1.233 2.391 2.873 3.640 3.591 3.586 3.670 3.618
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) 6-311+G(3df,2pd) 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 -10.155 -1.225 -1.225 0.860 1.070 1.070 3.402 1.608 1.608 1.211   3.538 2.718 1.055 2.395 3.033 3.544 3.640 3.712 3.564 3.652
MP2=FULL -10.155 -1.223 -1.223 0.861 1.074 1.074 3.406 1.616 1.616 1.217     2.724 1.059 2.403 3.042 3.548 3.647 3.720 3.568 3.659
ROMP2   -1.222 -1.222 0.866 1.070 1.070 3.404 1.605 1.605 1.204     2.716 1.051 2.387   3.541     3.561 3.644
MP3         0.866   2.910           2.301 0.835 2.038         3.029 3.049
MP3=FULL   -1.319 -1.319 0.700 0.868 0.868 2.912 1.331 1.331 0.999     2.305 0.838 2.044   3.020 3.049   3.031 3.054
MP4   -1.298     0.873       1.408       2.491 0.845 2.167   3.403 3.504   3.443 3.524
MP4=FULL   -1.298     0.876       1.415         0.848 2.174   3.406 3.509   3.446 3.529
B2PLYP -9.422 -1.052 -1.052 0.917 0.956 0.956 3.362 1.648 1.648 0.968     2.732 1.040 2.253   3.441 3.447   3.458 3.459
B2PLYP=FULL -9.422 -1.052 -1.052 0.918 0.957 0.957 3.363 1.650 1.650 0.970     2.734 1.041 2.255   3.442 3.449   3.459 3.460
B2PLYP=FULLultrafine -9.422 -1.052 -1.052 0.918 0.957 0.957 3.363 1.650 1.650 0.970     2.734 1.041 2.255   3.442 3.449   3.459 3.460
Configuration interaction CID   -1.333 -1.333 0.674 0.794     1.269                       2.936 2.937
CISD   -1.332 -1.332 0.668 0.785     1.274                       2.985 2.977
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) 6-311+G(3df,2pd) 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   -1.301 -1.301 0.730 0.864 0.864 3.068 1.366 1.366 0.991     2.384 0.846 2.074   3.185 3.200   3.213 3.214
QCISD(T)         0.863     1.388         2.436 0.840 2.125   3.242 3.329   3.272 3.344
QCISD(T)=FULL         0.866   3.097             0.843 2.132 2.754 3.244 3.334 3.401 3.274 3.349
QCISD(TQ)         0.870   3.046             0.848 2.119 2.727 3.181 3.259 3.325    
Coupled Cluster CCD   -1.303 -1.303 0.737 0.873 0.873 2.978 1.360 1.360 0.997     2.354 0.853 2.065 2.633 3.081 3.110 3.168 3.094 3.116
CCSD         0.866         0.992     2.372 0.848 2.069 2.644 3.128 3.152 3.207 3.145 3.161
CCSD=FULL         0.868         0.996     2.376 0.851 2.076 2.651 3.130 3.157 3.212 3.147 3.166
CCSD(T)         0.864 0.864 3.082 1.387 1.387 1.017   3.216 2.430 0.840 2.123 2.740 3.226 3.312 3.379 3.257 3.326
CCSD(T)=FULL         0.866   3.029           2.435 0.843 2.130 2.749 3.228 3.317 3.386 3.259 3.332
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) 6-311+G(3df,2pd) 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 0.740 0.649 0.791 0.733 0.516 0.518     0.854
density functional B1B95       2.468          
B3LYP 2.246 2.205 2.345 2.349 2.107 2.102     2.889
B3LYPultrafine       2.349 2.107        
PBEPBE                 2.896
wB97X-D 2.197 2.164 2.304 2.319 2.094 2.090      
Moller Plesset perturbation MP2 2.151 2.362 2.298 2.507 1.932 1.941     2.892
ROMP2 -0.771   -1.107   -1.374 -1.401      
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.