National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Ga (Gallium atom)

Experimental Electron Affinity is 0.43 ± 0.03 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 PM3 1.144
PM6 -0.063
composite G1 0.335
G2MP2 0.300
G2 0.333
G3 0.286
G3B3 0.288
G4 0.291
CBS-Q 0.337

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
hartree fock HF -5.659 -0.375 -0.346 -0.390 -0.395 -0.395 -0.085 -0.165 -0.165 -0.394 -0.462 -0.457 -0.338 -0.141 -0.035 -0.042 -0.034
ROHF   -0.390 -0.347 -0.403 -0.404 -0.404 -0.071 -0.158 -0.158   -0.467 -0.462 -0.342 -0.136 -0.022 -0.030 -0.019
density functional LSDA -4.587 0.542 0.542 0.460 0.488 0.488 0.985 0.800 0.800 0.461 0.440 0.434 0.562   0.972 0.951  
SVWN   0.448     0.488 0.488 0.985 0.800 0.800 0.461   0.434 0.562   0.972 0.951  
BLYP -5.336 -0.289 -0.200 -0.294 -0.263 -0.263 0.402 0.091 0.091 -0.287 -0.311 -0.316 -0.177        
B1B95 -1.466 -0.136 -0.136 -0.190 -0.184 -0.184 0.310 0.095 0.095 -0.202 -0.238 -0.236 -0.129   0.285 0.256  
B3LYP -1.631 -0.109 -0.027 -0.107 -0.085 -0.085 0.440 0.222 0.222 -0.104 -0.134 -0.137 -0.010 0.244 0.418 0.391 0.430
B3LYPultrafine         -0.085             -0.137 -0.010   0.418 0.391  
B3PW91 -1.432 0.066 0.117 0.055 0.061 0.061 0.482 0.314 0.314 0.034 0.012 0.006 0.117        
mPW1PW91 -1.437 0.062 0.109 0.049 0.054 0.054 0.461 0.296 0.296 0.028 0.004 -0.001 0.108   0.448 0.429  
M06-2X -1.451 -0.171 -0.098 -0.137 -0.098 -0.098 0.246 0.115 0.115 -0.080 -0.178 -0.180 -0.073   0.258 0.237  
PBEPBE -5.090 0.004 0.062 -0.022 -0.006 -0.006 0.544 0.289 0.289 -0.039 -0.057 -0.063 0.060   0.496 0.465  
PBEPBEultrafine         -0.006             -0.063 0.060   0.496 0.465  
PBE1PBE -1.714 0.093 0.093 0.028 0.033 0.033 0.454 0.281 0.281 0.008 -0.018 -0.022 0.089   0.440 0.419  
HSEh1PBE -2.150 0.037 0.091 0.017 0.025 0.025 0.476 0.292 0.292 -0.001 -0.025 -0.029 0.086   0.458 0.437  
TPSSh                   -0.001              
wB97X-D     -0.060   -0.149   0.226   0.069   -0.216 0.226 -0.109     0.219  
B97D3   -0.167     -0.094   0.357   0.054             0.215  
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
Moller Plesset perturbation MP2 -5.857 -0.428 -0.147 -0.447 -0.170 -0.170 0.171 0.044 0.044 -0.107 -0.255 -0.235 -0.014 0.189 0.255 0.300 0.313
MP2=FULL -5.861 -0.429 -0.147 -0.464 -0.152 -0.152 0.187 0.062 0.062 -0.090 -0.263 -0.234 -0.015 0.183 0.256 0.300 0.309
ROMP2 -12.479 -0.145 -0.145 -0.447 -0.169 -0.169 0.179 0.047 0.047 -0.106 -0.254 -0.233 -0.011   0.264    
MP3         -0.129   0.217                    
MP4   -0.480     -0.129       0.080   -0.241 -0.219 0.030   0.304 0.353  
MP4=FULL   -0.481     -0.124       0.091     -0.219 0.029   0.305 0.354  
Configuration interaction CID   -0.492 -0.169 -0.517 -0.162     0.045                  
CISD   -0.490 -0.166 -0.515 -0.162     0.046                  
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
Quadratic configuration interaction QCISD   -0.489 -0.153 -0.513 -0.152 -0.152 0.189 0.057 0.057 -0.082 -0.262 -0.240 -0.012   0.265 0.301  
QCISD(T)         -0.142           -0.255 -0.231 0.017   0.292 0.342  
Coupled Cluster CCD   -0.491 -0.158 -0.515 -0.153 -0.153 0.187 0.054 0.054 -0.083 -0.270 -0.244 -0.019   0.264 0.297  
CCSD         -0.152           -0.262 -0.240 -0.012 0.190 0.266 0.302 0.309
CCSD=FULL         -0.150           -0.269 -0.240 -0.016 0.184 0.265 0.299 0.304
CCSD(T)         -0.142           -0.255 -0.231 0.017 0.227 0.293 0.343 0.354
CCSD(T)=FULL         -0.139           -0.263 -0.231 0.013 0.221 0.293 0.340 0.350
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

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 -0.805   -0.805   -0.538 -0.596
density functional B3LYP -0.484   -0.484   -0.122 -0.176
Moller Plesset perturbation MP2 -0.735   -0.735   -0.622 -0.670
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.