III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for CH3OO (methylperoxy radical)
Experimental Electron Affinity is 1.161 ± 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 | 1.275 |
G3 | 1.220 | |
G4 | 1.243 | |
CBS-Q | 1.245 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -6.615 | -1.262 | -1.262 | -0.367 | -0.914 | -0.911 | -0.315 | -0.769 | -0.767 | -1.019 | -0.480 | -0.914 | -0.665 | -0.534 | -0.332 | -0.386 | -0.389 | |
density functional | LSDA | -5.400 | -0.018 | -0.018 | 0.876 | 0.584 | 0.593 | 1.661 | 1.058 | 1.063 | 0.556 | 0.682 | 1.256 | 1.726 | |||||
BLYP | -5.642 | -0.833 | -0.833 | 0.121 | -0.146 | -0.140 | 1.031 | 0.312 | 0.317 | -0.189 | -0.054 | 0.538 | |||||||
B1B95 | 0.849 | ||||||||||||||||||
B3LYP | -5.714 | -0.518 | -0.518 | 0.415 | 0.071 | 0.077 | 1.089 | 0.447 | 0.452 | 0.017 | 0.872 | 0.122 | 0.651 | 1.127 | 1.126 | ||||
B3LYPultrafine | 0.071 | 1.126 | |||||||||||||||||
B3PW91 | -5.746 | -0.459 | -0.459 | 0.415 | 0.054 | 0.061 | 0.958 | 0.392 | 0.398 | -0.002 | 0.097 | 0.565 | |||||||
mPW1PW91 | -5.788 | -0.471 | -0.471 | 0.393 | 0.012 | 0.018 | 0.906 | 0.338 | 0.343 | -0.048 | 0.056 | 0.504 | |||||||
M06-2X | -0.289 | 0.174 | 1.001 | ||||||||||||||||
PBEPBE | -5.722 | -0.689 | -0.689 | 0.202 | -0.095 | -0.090 | 0.995 | 0.330 | 0.335 | -0.139 | 0.003 | 0.532 | |||||||
PBE1PBE | -0.037 | ||||||||||||||||||
HSEh1PBE | -0.521 | -0.029 | 0.889 | 0.477 | |||||||||||||||
TPSSh | -0.049 | 0.882 | -0.106 | 0.473 | |||||||||||||||
wB97X-D | -0.478 | 0.040 | 0.957 | 0.359 | 0.733 | 0.957 | 0.520 | 0.946 | |||||||||||
B97D3 | -0.620 | -0.050 | 0.974 | 0.345 | 0.960 | 0.728 | 0.521 | 1.034 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -6.791 | -0.790 | -0.790 | 0.347 | 0.074 | 0.118 | 1.131 | 0.243 | 0.303 | 0.212 | 0.815 | 0.052 | 0.800 | 1.312 | ||||
MP2=FULL | -6.791 | -0.789 | -0.789 | 0.349 | 0.076 | 0.118 | 1.131 | 0.245 | 0.305 | 0.211 | 0.053 | 0.787 | |||||||
MP3=FULL | -0.050 | 0.855 | |||||||||||||||||
MP4 | -0.823 | -0.043 | 0.209 | ||||||||||||||||
B2PLYP | -0.042 | 0.572 | |||||||||||||||||
B2PLYP=FULLultrafine | -0.042 | -0.011 | 0.569 | 1.100 | |||||||||||||||
Configuration interaction | CID | -0.903 | -0.903 | 0.144 | -0.245 | -0.120 | |||||||||||||
CISD | -0.972 | -0.972 | 0.082 | -0.286 | -0.149 | ||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -1.141 | -1.141 | -0.026 | -0.228 | -0.181 | 0.768 | -0.044 | 0.019 | -0.082 | -0.203 | ||||||||
QCISD(T) | -0.161 | ||||||||||||||||||
Coupled Cluster | CCD | -0.824 | -0.824 | 0.285 | -0.044 | 0.002 | 0.880 | 0.096 | 0.156 | 0.083 | -0.058 | ||||||||
CCSD | -0.182 | ||||||||||||||||||
CCSD(T) | -0.159 | ||||||||||||||||||
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 | 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 | -0.221 | -0.639 | -0.126 | -0.529 | -0.263 | -0.261 | -0.535 | ||
density functional | B3LYP | 0.639 | 0.381 | 0.878 | 0.641 | 0.600 | 0.597 | 0.833 | ||
PBEPBE | 0.708 | |||||||||
Moller Plesset perturbation | MP2 | 0.672 | 0.483 | 0.894 | 0.693 | 0.655 | 0.660 | 1.019 |