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 LiH (Lithium Hydride)

Experimental Electron Affinity is 0.342 ± 0.012 eV
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.
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 0.339
G3 0.413
G4 0.406
CBS-Q 0.336

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF -2.114 0.057 0.057 -0.089 -0.078 -0.085 0.237 0.148 0.144 -0.080 -0.412 0.082 0.125 0.194 0.283 0.273 0.274 0.125 0.118 0.124
density functional LSDA -1.426 0.616 0.616 0.465 0.470 0.465 0.770 0.668 0.666 0.462   0.624 0.647 0.710 0.787 0.783 0.786 0.647    
SVWN   0.616     0.470   0.770       0.238                  
BLYP -1.845 0.137 0.137 -0.021 -0.014 -0.020 0.334 0.187 0.184 -0.019   0.149 0.170              
B1B95 -1.905 0.106 0.106 -0.034 -0.021 -0.029 0.302 0.160 0.165 -0.036   0.125 0.147 0.214 0.324 0.310 0.316 0.147    
B3LYP -1.718 0.256 0.256 0.107 0.113 0.107 0.427 0.308 0.305 0.109 -0.137 0.268 0.289 0.354 0.455 0.441 0.446 0.289 0.277 0.289
B3LYPultrafine         0.113                     0.441        
B3PW91 -1.722 0.293 0.293 0.160 0.166 0.160 0.441 0.346 0.344 0.157   0.303 0.322              
mPW1PW91 -1.733 0.300 0.287 0.153 0.169 0.164 0.446 0.352 0.338 0.147   0.296 0.315         0.315    
M06-2X     -0.089   -0.089                              
PBEPBE -1.747 0.288 0.288 0.141 0.146 0.141 0.449 0.332 0.329 0.136   0.294 0.310 0.370     0.462 0.310    
PBE1PBE         0.147                              
HSEh1PBE   0.274     0.140   0.428           0.302              
TPSSh         0.097   0.369     0.091     0.258              
wB97X-D     0.169   0.032   0.320   0.236   -0.292 0.320 0.219     0.361        
B97D3   0.069     -0.071       0.125             0.270        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 -2.110 0.069 0.069 -0.087 -0.075 -0.079 0.245 0.154 0.155 -0.058 -0.415 0.103 0.156 0.226 0.314 0.306 0.307 0.156 0.138 0.154
MP2=FULL -2.110 0.070 0.070 -0.087 -0.073 -0.078 0.246 0.157 0.156 -0.061   0.102 0.153 0.223 0.298 0.301 0.297 0.153 0.139 0.156
MP3         -0.071                              
MP3=FULL         -0.069   0.249                          
MP4   0.084     -0.067       0.165       0.174              
B2PLYP         -0.026               0.171              
Configuration interaction CID   0.084 0.084 -0.077 -0.067     0.166                        
CISD     0.087 -0.076 -0.065     0.168                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   0.087 0.087 -0.076 -0.065 -0.070 0.250 0.168 0.166 -0.048   0.116 0.173         0.173    
QCISD(T)         -0.058             0.123 0.181   0.337 0.326        
Coupled Cluster CCD   0.084 0.084 -0.077 -0.067 -0.072 0.249 0.166 0.164 -0.051   0.113 0.170   0.328 0.316        
CCSD(T)         -0.058             0.123 0.181 0.250 0.337 0.326 0.326 0.181 0.157 0.179
CCSD(T)=FULL         -0.057             0.122 0.178 0.248     0.317 0.178 0.159 0.182
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

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 0.032 0.051 0.228 0.234 0.068 0.100
density functional B3LYP 0.187 0.205 0.354 0.362 0.269 0.275
Moller Plesset perturbation MP2 0.040 0.064 0.232 0.239 0.078 0.107
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.