III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for NH2 (Amino radical)
Experimental Electron Affinity is 0.771 ± 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 | 0.814 |
G3 | 0.739 | |
G4 | 0.798 | |
CBS-Q | 0.771 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -6.913 | -2.911 | -2.911 | -2.054 | -2.181 | -2.164 | -1.100 | -2.010 | -1.988 | -2.187 | -1.446 | -2.304 | -1.735 | -1.467 | -1.051 | -1.064 | -1.063 | -1.735 | -1.057 | |
density functional | LSDA | -5.288 | -1.040 | -1.040 | -0.037 | -0.056 | -0.020 | 1.541 | 0.308 | 0.343 | -0.023 | -0.132 | 0.683 | 1.635 | 0.683 | ||||||
BLYP | -5.758 | -1.869 | -1.869 | -0.914 | -0.968 | -0.939 | 0.689 | -0.602 | -0.573 | -0.954 | -1.032 | -0.248 | -0.248 | ||||||||
B1B95 | -5.652 | -1.772 | -1.775 | -0.872 | -0.896 | -0.881 | 0.458 | -0.629 | -0.613 | -0.867 | -0.995 | -0.295 | 0.558 | 0.565 | -0.295 | ||||||
B3LYP | -5.593 | -1.698 | -1.698 | -0.768 | -0.829 | -0.802 | 0.659 | -0.514 | -0.486 | -0.816 | 0.178 | -0.911 | -0.175 | 0.155 | 0.746 | 0.757 | 0.771 | -0.175 | |||
B3LYPultrafine | -0.829 | 0.757 | |||||||||||||||||||
B3PW91 | -5.646 | -1.658 | -1.658 | -0.751 | -0.812 | -0.782 | 0.558 | -0.530 | -0.500 | -0.794 | -0.904 | -0.203 | -0.203 | ||||||||
mPW1PW91 | -5.704 | -1.712 | -1.712 | -0.812 | -0.877 | -0.848 | 0.472 | -0.603 | -0.573 | -0.860 | -0.966 | -0.282 | -0.266 | ||||||||
M06-2X | -1.580 | -0.704 | 0.597 | ||||||||||||||||||
PBEPBE | -5.796 | -1.738 | -1.738 | -0.800 | -0.853 | -0.822 | 0.715 | -0.523 | -0.491 | -0.831 | -0.919 | -0.173 | -0.174 | ||||||||
PBE1PBE | -0.904 | ||||||||||||||||||||
TPSSh | -0.921 | 0.452 | -0.923 | -0.332 | |||||||||||||||||
wB97X-D | -1.668 | -0.790 | 0.595 | -0.495 | 0.130 | 0.722 | -0.202 | 0.663 | |||||||||||||
B97D3 | -1.721 | -0.842 | 0.682 | -0.501 | 0.710 | 0.158 | -0.198 | 0.778 | 0.869 | ||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -6.849 | -2.331 | -2.331 | -1.260 | -1.164 | -1.074 | 0.432 | -0.917 | -0.764 | -0.852 | -0.069 | -1.171 | -0.182 | 0.283 | 0.768 | 0.910 | 0.970 | -0.182 | ||
MP2=FULL | -6.848 | -2.330 | -2.330 | -1.259 | -1.162 | -1.072 | 0.435 | -0.913 | -0.760 | -0.850 | -1.169 | -0.180 | 0.287 | 0.972 | |||||||
MP3 | -1.317 | ||||||||||||||||||||
MP3=FULL | -1.315 | 0.095 | |||||||||||||||||||
MP4 | -2.330 | -1.254 | |||||||||||||||||||
B2PLYP | -1.013 | -0.268 | |||||||||||||||||||
B2PLYP=FULLultrafine | -1.013 | -1.075 | -0.267 | 0.729 | |||||||||||||||||
Configuration interaction | CID | -1.408 | -1.190 | ||||||||||||||||||
CISD | -1.401 | ||||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -2.382 | -2.364 | -1.306 | -1.220 | 0.163 | -1.073 | -0.936 | -1.316 | -0.411 | -0.411 | ||||||||||
QCISD(T) | -1.283 | -1.282 | -0.328 | -0.328 | |||||||||||||||||
Coupled Cluster | CCD | -2.394 | -1.318 | -1.226 | 0.116 | -1.089 | -1.322 | -0.418 | 0.405 | -0.418 | |||||||||||
CCSD | -1.313 | ||||||||||||||||||||
CCSD(T) | -1.284 | -0.330 | -0.330 | ||||||||||||||||||
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 | cc-pV(T+d)Z | 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 | -1.672 | -1.814 | -1.553 | -1.688 | -1.711 | -1.709 | -1.453 | ||
density functional | B3LYP | -0.416 | -0.508 | -0.208 | -0.283 | -0.408 | -0.411 | 0.178 | ||
PBEPBE | 0.186 | |||||||||
Moller Plesset perturbation | MP2 | -0.802 | -0.725 | -0.567 | -0.496 | -0.804 | -0.797 | 0.193 |