III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for NO2 (Nitrogen dioxide)
Experimental Electron Affinity is 2.273 ± 0.005 eVPlease 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.
Electron Affinities in eV
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 2.359 |
G3 | 2.295 | |
G3B3 | 2.305 | |
G4 | 2.317 | |
CBS-Q | 2.257 |
Electron Affinities in eV
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -3.267 | 0.866 | 0.866 | 1.618 | 0.945 | 0.945 | 1.581 | 0.985 | 0.985 | 0.768 | 1.377 | 0.745 | 1.049 | 1.213 | 1.494 | 1.395 | 1.375 | 1.388 | |
ROHF | 1.069 | 1.069 | 1.815 | 1.167 | 1.167 | 1.798 | 1.201 | 1.201 | 0.962 | 1.275 | 1.440 | 1.713 | 1.620 | 1.602 | ||||||
density functional | LSDA | -3.196 | 1.073 | 1.073 | 2.003 | 1.640 | 1.640 | 2.732 | 1.857 | 1.857 | 1.541 | 1.410 | 2.062 | 2.682 | 2.642 | |||||
BLYP | -3.687 | 0.432 | 0.432 | 1.348 | 0.970 | 0.970 | 2.161 | 1.182 | 1.182 | 0.867 | 0.744 | 1.411 | ||||||||
B1B95 | -3.118 | 0.844 | 0.842 | 1.638 | 1.374 | 1.190 | 2.105 | 1.323 | 1.511 | 1.249 | 0.979 | 1.670 | 2.238 | 2.179 | ||||||
B3LYP | -3.194 | 0.886 | 0.886 | 1.756 | 1.333 | 1.333 | 2.358 | 1.501 | 1.501 | 1.215 | 2.051 | 1.114 | 1.689 | 1.938 | 2.304 | 2.248 | 2.236 | |||
B3LYPultrafine | 1.334 | 2.248 | ||||||||||||||||||
B3PW91 | -3.186 | 0.990 | 0.990 | 1.775 | 1.326 | 1.326 | 2.217 | 1.468 | 1.468 | 1.199 | 1.123 | 1.610 | ||||||||
mPW1PW91 | -3.155 | 1.013 | 1.013 | 1.784 | 1.317 | 1.317 | 2.206 | 1.447 | 1.447 | 1.187 | 1.118 | 1.583 | ||||||||
M06-2X | 1.303 | 1.558 | 2.296 | |||||||||||||||||
PBEPBE | -3.669 | 0.586 | 0.586 | 1.415 | 1.003 | 1.003 | 2.099 | 1.183 | 1.183 | 0.900 | 0.798 | 1.385 | ||||||||
PBE1PBE | 1.252 | |||||||||||||||||||
HSEh1PBE | 0.927 | 1.252 | 2.165 | 1.535 | ||||||||||||||||
TPSSh | 1.185 | 2.104 | 1.055 | 1.479 | ||||||||||||||||
wB97X-D | 1.061 | 1.439 | 2.324 | 1.553 | 2.003 | 2.021 | 1.673 | 2.146 | ||||||||||||
B97D3 | 0.740 | 1.076 | 2.096 | 1.239 | 1.976 | 1.752 | 1.404 | 1.988 | 1.992 | |||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.774 | 0.277 | 0.277 | 1.244 | 1.069 | 1.069 | 2.064 | 1.086 | 1.086 | 1.202 | 1.689 | 0.766 | 1.658 | 2.123 | 2.330 | ||||
MP2=FULL | -4.775 | 0.277 | 0.277 | 1.244 | 1.065 | 1.065 | 2.060 | 1.088 | 1.088 | 1.259 | 0.765 | 2.182 | 10.443 | |||||||
ROMP2 | -9.799 | -10.528 | -10.528 | -13.841 | -13.841 | -13.403 | -14.856 | -14.856 | -16.630 | -14.207 | -17.352 | -14.226 | ||||||||
MP3=FULL | 2.385 | |||||||||||||||||||
MP4 | 1.023 | 1.499 | ||||||||||||||||||
B2PLYP | 1.166 | 1.546 | ||||||||||||||||||
B2PLYP=FULLultrafine | 1.165 | 0.920 | 1.538 | 2.136 | ||||||||||||||||
Configuration interaction | CID | 0.635 | 0.635 | 1.576 | 1.284 | 1.241 | ||||||||||||||
CISD | 0.592 | 0.592 | 1.528 | 1.300 | 1.206 | |||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.479 | 0.478 | 1.493 | 1.230 | 1.230 | 2.175 | 1.233 | 1.247 | 1.265 | 0.930 | 1.642 | ||||||||
QCISD(T) | 1.178 | 0.835 | 1.576 | 2.175 | ||||||||||||||||
Coupled Cluster | CCD | 0.597 | 0.597 | 1.587 | 1.453 | 1.438 | 1.438 | 1.371 | 1.733 | 2.382 | ||||||||||
CCSD | 1.263 | |||||||||||||||||||
CCSD(T) | 0.857 | 1.866 | 2.188 | |||||||||||||||||
CCSD(T)=FULL | 1.155 | |||||||||||||||||||
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-pVTZ |
Electron Affinities in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.142 | 1.396 | 2.117 | 1.367 | 1.923 | 1.925 | 1.228 | ||
density functional | B3LYP | 2.342 | 1.851 | 2.377 | 1.905 | 2.149 | 2.139 | 1.956 | ||
PBEPBE | 1.662 | |||||||||
Moller Plesset perturbation | MP2 | 1.935 | 1.588 | 1.943 | 1.676 | 1.708 | 1.712 | 1.965 |