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Calculated Electron Affininty for Ga (Gallium atom)

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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  
PM6  
composite 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) 6-311+G(3df,2p) 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 -5.659 -0.375 -0.346 -0.390 -0.395 -0.395 -0.085 -0.165 -0.165 -0.394 -0.040 -0.462 -0.457 -0.338 -0.141 -0.035 -0.042 -0.034 -0.034 -0.030
ROHF   -0.390 -0.347 -0.403 -0.404 -0.404 -0.071 -0.158 -0.158   -0.024 -0.467 -0.462 -0.342 -0.136 -0.022 -0.030 -0.019 -0.021 -0.016
density functional LSDA -4.587   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      
BLYP 4.280 -0.289 -0.200 -0.294 -0.263 -0.263 0.402 0.091 0.091 -0.287 0.392 -0.311 -0.316 -0.177   0.342 0.303   0.411 0.408
B1B95 -1.527 -0.136 -0.136 -0.190 -0.184 -0.184 0.310 0.095 0.095 -0.202 0.308 -0.238 -0.236 -0.129   0.285 0.256   0.313 0.312
B3LYP -1.594 -0.109 -0.027 -0.107 -0.085 -0.085 0.440 0.222 0.222 -0.104 0.443 -0.134 -0.137 -0.010 0.244 0.418 0.391 0.430 0.447 0.450
B3LYPultrafine   -0.109     -0.085 -0.085 0.440 0.222   -0.104 0.443 -0.134 -0.137 -0.010   0.418 0.391   0.447 0.450
B3PW91 -1.391 0.066 0.117 0.055 0.061 0.061 0.482 0.314 0.314 0.034 0.480 0.012 0.006 0.117   0.466 0.446   0.482 0.486
mPW1PW91 -1.685 0.062 0.109 0.049 0.054 0.054 0.461 0.296 0.296 0.028 0.459 0.004 -0.001 0.108   0.448 0.429   0.463 0.467
M06-2X 4.016 -0.182 -0.097 -0.137 -0.098 -0.098 0.246 0.115 0.115 -0.080 0.238 -0.178 -0.180 -0.073   0.258 0.237   0.266 0.260
PBEPBE -2.152 0.004 0.062 -0.022 -0.006 -0.006 0.544 0.289 0.289 -0.039 0.531 -0.057 -0.063 0.060   0.496 0.465   0.543 0.543
PBEPBEultrafine   0.004     -0.006 -0.006 0.544 0.289   -0.039 0.531 -0.057 -0.063 0.060   0.496 0.465   0.543 0.543
PBE1PBE -1.714 0.093 0.093 0.028 0.033 0.033 0.454 0.281 0.281 0.008 0.453 -0.018 -0.022 0.089   0.440 0.419   0.456 0.460
HSEh1PBE -1.474 0.038 0.091 0.017 0.025 0.025 0.476 0.292 0.292 -0.001 0.475 -0.025 -0.029 0.085   0.458 0.437   0.478 0.482
TPSSh 191.726 0.051 0.074 0.023 0.030 0.030 0.444 0.247 0.247 -0.001 0.422 -0.042 -0.040 0.060 0.270 0.408 0.379 0.414 0.436 0.431
wB97X-D -1.804 -0.108 -0.060 -0.163 -0.149 -0.149 0.226 0.069 0.069 -0.172 0.238 -0.216 -0.221 -0.109 0.095 0.237 0.219 0.245 0.244 0.247
B97D3 -1.412 -0.167 -0.063 -0.135 -0.094 -0.094 0.357 0.054 0.054 -0.111 0.285 -0.203 -0.217 -0.086 0.120 0.243 0.215 0.293 0.365 0.346
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -5.857 -0.428 -0.147 -0.447 -0.170 -0.170 0.171 0.044 0.044 -0.107 0.269 -0.255 -0.235 -0.014 0.189 0.255 0.300 0.313 0.258 0.316
MP2=FULL -5.861 -0.429 -0.147 -0.464 -0.152 -0.152 0.187 0.062 0.062 -0.090 0.285 -0.263 -0.234 -0.015 0.183 0.256 0.300 0.309 0.259 0.316
ROMP2   -0.145 -0.145 -0.447 -0.169 -0.169 0.179 0.047 0.047 -0.106 0.275 -0.254 -0.233 -0.011   0.264     0.268 0.322
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      
B2PLYP -2.157 -0.297 -0.144 -0.298 -0.190 -0.190 0.257 0.074 0.074 -0.177 0.290 -0.250 -0.244 -0.087   0.276 0.274   0.291 0.312
B2PLYP=FULL -2.158 -0.297 -0.143 -0.304 -0.181 -0.181 0.264 0.085 0.085 -0.168 0.300 -0.253 -0.244 -0.087   0.276 0.274   0.292 0.312
B2PLYP=FULLultrafine -2.158 -0.297 -0.143 -0.304 -0.181 -0.181 0.264 0.085 0.085 -0.168 0.300 -0.253 -0.244 -0.087   0.276 0.274   0.292 0.312
Configuration interaction CID   -0.492 -0.169 -0.517 -0.162     0.045     0.271   -0.256 -0.050         0.242 0.266
CISD   -0.490 -0.166 -0.515 -0.162     0.046     0.272   -0.254 -0.048         0.241 0.265
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.489 -0.153 -0.513 -0.152 -0.152 0.189 0.057 0.057 -0.082 0.289 -0.262 -0.240 -0.012   0.265 0.301   0.269 0.316
QCISD(T)         -0.142     0.070     0.327 -0.255 -0.231 0.017   0.292 0.342   0.298 0.359
QCISD(T)=FULL         -0.139   0.212       0.327   -0.231 0.013 0.221 0.292 0.340 0.350 0.298 0.357
Coupled Cluster CCD   -0.491 -0.158 -0.515 -0.153 -0.153 0.187 0.054 0.054 -0.083 0.288 -0.270 -0.244 -0.019   0.264 0.297   0.268 0.312
CCSD         -0.152 -0.152 0.189 0.057 0.057 -0.081 0.290 -0.262 -0.240 -0.012 0.190 0.266 0.302 0.309 0.270 0.317
CCSD=FULL         -0.150         -0.079 0.288 -0.269 -0.240 -0.016 0.184 0.265 0.299 0.304 0.269 0.314
CCSD(T)         -0.142 -0.142 0.211 0.070 0.070 -0.050 0.328 -0.255 -0.231 0.017 0.227 0.293 0.343 0.354 0.298 0.359
CCSD(T)=FULL         -0.139           0.327 -0.263 -0.231 0.013 0.221 0.293 0.340 0.350 0.298 0.357
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 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 -0.805   -0.805   -0.538 -0.596 -0.246   -0.453
ROHF             -0.247   -0.463
density functional LSDA             0.693    
BLYP             -0.024   -0.308
B1B95             -0.015   -0.235
B3LYP -0.484   -0.484   -0.122 -0.176 0.118   -0.131
B3LYPultrafine             0.118   -0.131
B3PW91             0.217   0.015
mPW1PW91             0.202   0.007
M06-2X             0.043   -0.181
PBEPBE             0.182   -0.054
PBEPBEultrafine             0.182   -0.054
PBE1PBE             0.186   -0.014
HSEh1PBE             0.193   -0.022
TPSSh             0.161   -0.038
wB97X-D -0.540   -0.540   -0.202 -0.268 -0.027   -0.212
B97D3             0.014   -0.205
Moller Plesset perturbation MP2 -0.735   -0.735   -0.622 -0.670 0.064   -0.129
MP2=FULL             0.062   -0.135
ROMP2                 -0.127
MP3             0.085    
MP3=FULL             0.081    
B2PLYP             0.019   -0.203
B2PLYP=FULL             0.019   -0.205
B2PLYP=FULLultrafine             0.019   -0.205
Configuration interaction CID             0.026   -0.175
CISD             0.027   -0.173
Quadratic configuration interaction QCISD             0.065   -0.123
QCISD(T)                 -0.097
QCISD(T)=FULL             0.092   -0.105
Coupled Cluster CCD             0.059   -0.131
CCSD             0.065   -0.124
CCSD=FULL             0.061   -0.131
CCSD(T)                 -0.097
CCSD(T)=FULL             0.092   -0.104
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.