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Calculated Electron Affininty for As (Arsenic atomic)

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Experimental Electron Affinity is 0.814 ± 0.008 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 0.722
G3 0.760
G3B3 0.773
G4 0.780
CBS-Q 0.738

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 -6.946 -1.257 -1.137 -0.990 -0.954 -0.954 -0.299 -0.605 -0.605 -0.892 -0.252 -0.789 -0.971 -0.513 -0.370 -0.290 -0.244 -0.242 -0.280 -0.239
ROHF   -1.258 -1.202 -0.990 -1.022 -1.022 -0.379 -0.670 -0.670   -0.349 -0.852 -1.038 -0.600 -0.463 -0.374 -0.347 -0.346 -0.371 -0.345
density functional BLYP -5.745 -0.286 -0.189 -0.027 -0.025 -0.025 0.901 0.463 0.463 -0.002 0.939 0.258 -0.036 0.560   0.895 0.939   0.927 0.969
B1B95 -5.616 -0.200 -0.200 -0.003 -0.015 -0.015 0.714 0.370 0.370 0.013 0.743 0.193 -0.020 0.446   0.716 0.740   0.731 0.752
B3LYP -5.533 -0.105 -0.012 0.152 0.151 0.151 0.960 0.593 0.593 0.177 0.998 0.402 0.139 0.681 0.833 0.960 1.000 1.000 0.975 1.012
B3LYPultrafine   -0.105     0.151 0.151 0.960 0.593   0.176 0.998 0.402 0.139 0.683   0.959 1.001   0.975 1.012
B3PW91 -5.507 -0.103 -0.021 0.147 0.134 0.134 0.821 0.517 0.517 0.162 0.861 0.358 0.124 0.604   0.825 0.864   0.836 0.874
mPW1PW91 -5.544 -0.143 -0.063 0.102 0.090 0.090 0.772 0.462 0.462 0.120 0.808 0.305 0.081 0.549   0.775 0.811   0.786 0.822
M06-2X -5.658 -0.007 0.068 0.040 0.065 0.065 0.746 0.486 0.486 0.090 0.817 0.318 0.056 0.527   0.743 0.791   0.749 0.798
PBEPBE -5.628 -0.200 -0.122 0.037 0.026 0.026 0.842 0.453 0.453 0.050 0.880 0.278 0.019 0.550   0.839 0.883   0.867 0.909
PBEPBEultrafine   -0.200     0.025 0.025 0.842 0.454   0.050 0.880 0.278 0.018 0.552   0.838 0.885   0.867 0.909
PBE1PBE -5.590 -0.092 -0.092 0.069 0.056 0.056 0.752 0.432 0.432 0.086 0.789 0.272 0.048 0.522   0.755 0.794   0.767 0.804
HSEh1PBE -5.599 -0.150 -0.059 0.098 0.085 0.085 0.794 0.476 0.476 0.115 0.834 0.313 0.077 0.570   0.800 0.844   0.811 0.853
TPSSh -5.620 -0.150 -0.074 0.091 0.081 0.081 0.766 0.462 0.462 0.105 0.804 0.304 0.079 0.544 0.664 0.771 0.804 0.805 0.787 0.819
wB97X-D -5.594 0.023 0.112 0.246 0.225 0.225 0.916 0.606 0.606 0.257 0.965 0.454 -57.203 0.710 0.845 0.939 0.977 0.973 0.943 0.980
B97D3 -5.750 -0.278 -0.228 0.002 -0.003 -0.003 0.812 0.457 0.457 0.036 0.883 0.292 0.032 0.539 0.689 0.869 0.853 0.860 0.892 0.879
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   -1.090 -0.748 -0.804 -0.563 -0.563 0.167 -0.185 -0.185 -0.294 0.438 -0.374 -0.600 0.137   0.309 0.515 0.588 0.330 0.526
MP2=FULL   -1.089 -0.747 -0.805 -0.541 -0.541 0.187 -0.160 -0.160 -0.275 0.461 -0.380 -0.597 0.136   0.312 0.516 0.589 0.332 0.527
ROMP2 -6.947 -0.729 -0.729 -0.804 -0.535 -0.535 0.172 -0.156 -0.156 -0.254 0.465 -0.353 -0.582 0.168   0.317     0.329 0.546
MP3         -0.550   0.189       0.519 -0.386 -0.607 0.194         0.361 0.583
MP3=FULL   -1.058 -0.754 -0.771 -0.542 -0.542 0.194 -0.169 -0.169 -0.207 0.511 -0.394 -0.607 0.188   0.343 0.573   0.361 0.580
MP4   -1.051     -0.549       -0.156   0.563 -0.360 -0.603 0.246   0.373 0.642   0.392 0.650
MP4=FULL   -1.051     -0.537       -0.136   0.581   -0.601 0.245   0.375 0.644   0.395 0.652
B2PLYP -6.032 -0.466 -0.291 -0.203 -0.123 -0.123 0.644 0.287 0.287 -0.010 0.763 0.099 -0.144 0.456   0.698 0.793   0.714 0.803
B2PLYP=FULL -6.032 -0.466 -0.290 -0.204 -0.114 -0.114 0.652 0.298 0.298 -0.001 0.773 0.097 -0.143 0.456   0.698 0.794   0.714 0.804
B2PLYP=FULLultrafine -6.032 -0.466 -0.290 -0.204 -0.115 -0.115 0.651 0.298 0.298 -0.002 0.774 0.097 -0.143 0.457   0.698 0.794   0.714 0.805
Configuration interaction CID   -1.052 -0.796 -0.762 -0.595     -0.214     0.433   -0.649 0.111         0.273 0.459
CISD   -1.054 -0.782 -0.763 -0.581     -0.200     0.449   -0.636 0.129         0.289 0.473
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   -1.048 -0.740 -0.758 -0.540 -0.540 0.199 -0.154 -0.154 -0.178 0.532 -0.360 -0.595 0.230   0.354 0.597   0.372 0.605
QCISD(T)         -0.535     -0.141     0.580 -0.349 -0.590 0.260   0.398 0.658   0.419 0.667
QCISD(T)=FULL         -0.523   0.236       0.591   -0.589 0.257   0.399 0.658 0.733 0.420 0.667
QCISD(TQ)         -0.534   0.231       0.584   -0.590 0.259 0.552 0.404 0.660 0.734 0.424 0.668
QCISD(TQ)=FULL         -0.522   0.240       0.591   -0.588 0.255 0.549 0.404 0.659 0.733 0.425 0.667
Coupled Cluster CCD   -1.047 -0.756 -0.756 -0.555 -0.555 0.182 -0.169 -0.169 -0.199 0.511 -0.380 -0.611 0.206   0.333 0.575   0.348 0.581
CCSD         -0.541 -0.541 0.197 -0.155 -0.155 -0.180 0.529 -0.362 -0.596 0.228 0.498 0.352 0.595 0.664 0.368 0.602
CCSD=FULL         -0.530         -0.172 0.533 -0.369 -0.595 0.224   0.352 0.592 0.660 0.368 0.600
CCSD(T)         -0.536 -0.536 0.226 -0.142 -0.142 -0.151 0.581 -0.349 -0.591 0.259 0.550 0.396 0.657 0.732 0.425 0.668
CCSD(T)=FULL         -0.523           0.590 -0.355 -0.589 0.256   0.399 0.659 0.732 0.418 0.666
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 -0.710   -0.710   -1.084 -0.960     -0.731
ROHF                 -0.824
density functional BLYP                 0.283
B1B95                 0.219
B3LYP 0.562   0.562   0.171 0.293     0.428
B3LYPultrafine                 0.428
B3PW91                 0.389
mPW1PW91                 0.338
M06-2X                 0.344
PBEPBE                 0.307
PBEPBEultrafine                 0.307
PBE1PBE                 0.305
HSEh1PBE                 0.345
TPSSh                 0.335
wB97X-D 0.561   0.561   0.200 0.343     0.480
B97D3                 0.328
Moller Plesset perturbation MP2 -0.491   -0.491   -0.949 -0.807     -0.075
MP2=FULL                 -0.080
ROMP2                 -0.038
MP3                 -0.020
MP3=FULL                 -0.029
MP4=FULL                 0.033
B2PLYP                 0.222
B2PLYP=FULL                 0.220
B2PLYP=FULLultrafine                 0.220
Configuration interaction CID                 -0.117
CISD                 -0.100
Quadratic configuration interaction QCISD                 0.019
QCISD(T)                 0.048
QCISD(T)=FULL                 0.042
QCISD(TQ)                 0.046
QCISD(TQ)=FULL                 0.040
Coupled Cluster CCD                 -0.008
CCSD                 0.017
CCSD=FULL                 0.009
CCSD(T)                 0.047
CCSD(T)=FULL                 0.042
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.