National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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  
composite G1 3.461
G2MP2 3.449
G2 3.477
G3 3.401
G3B3 3.414
G3MP2 3.411
G4 3.501
CBS-Q 3.385

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-pVTZ
hartree fock HF -10.155 -1.983 -1.983 -0.291 -0.674 -0.394 1.277 0.164 0.164 -0.451   1.193 0.899 -0.252 0.511 0.840 1.284 1.195 1.180 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 1.325
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   4.649
SVWN   -0.035     1.965 1.965 4.586 2.848 2.848 1.942     3.975 2.090 3.410   4.643 4.631   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   3.701
B1B95 -8.824 -0.831 -0.831 1.013 0.986 0.986 3.235 1.703 1.703 0.944 3.272   2.717 1.113 2.216   3.304 3.259   3.267
B3LYP -9.010 -0.864 -0.864 1.070 9.586 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 3.541
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   3.541
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   3.395
mPW1PW91 -8.939 -0.745 -0.766 1.067 1.048 1.048 3.286 1.773 1.756 0.981     2.722 1.175 2.247   3.312 3.261 3.249 3.271
M06-2X -8.838 -0.602 1.113 1.141 1.113 1.113 3.185 1.843 1.843 1.091     2.837 1.224 2.393   3.204 3.295   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 3.652   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   3.682
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   3.252
HSEh1PBE -9.042 -0.845 -0.845 1.007 0.972 0.972 3.258 1.699 1.699 0.922     2.703 1.098 2.187   3.298 3.241   3.250
TPSSh         0.921   3.271     0.872         2.187         3.295
wB97X-D     -0.661   1.163   3.403   1.878       2.831 1.245 2.329     3.363   3.371
B97D3   -0.715     1.105   3.569   1.883                 3.591   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-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 3.652
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 3.659
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     3.644
MP3         0.866   2.910           2.301 0.835 2.038         3.049
MP3=FULL         0.868   2.912                         3.054
MP4   -1.298     0.873       1.408       2.491 0.845 2.167   3.465 3.504   3.524
MP4=FULL   -1.298     0.876       1.415         0.848 2.174   3.406 3.509   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   3.459
B2PLYP=FULL   -1.052     0.957   3.363                         3.460
B2PLYP=FULLultrafine                                       2.586
Configuration interaction CID   -1.333 -1.333 0.674 0.793     1.269                       2.937
CISD   -1.332 -1.332 0.668 0.785     1.274                       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-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 2.073   3.185 3.200   3.214
QCISD(T)         0.863     1.388         2.436 0.840 2.125   3.242 3.329   3.344
QCISD(T)=FULL                                       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 1.359 1.360 0.997     2.354 0.852 2.065 2.633 3.081 3.110 3.168 3.116
CCSD         0.866         0.992     2.372 0.848 2.069 2.644 3.128 3.152 3.207 3.161
CCSD=FULL         0.868         0.996     2.376 0.851 2.076 2.651 3.130 3.157 3.212 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 3.326
CCSD(T)=FULL         0.866   3.029           2.435 0.843 2.130 2.749 3.228 3.317 3.386 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-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.740 0.649 0.791 0.733 0.516 0.518
density functional B1B95       2.469    
B3LYP 2.246 2.205 2.345 2.349 2.107 2.102
B3LYPultrafine       2.349 2.107  
Moller Plesset perturbation MP2 2.151 2.362 2.298 2.507 1.932 1.941
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.