III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for BH3 (boron trihydride)
Experimental Electron Affinity is 0.038 ± 0.015 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
composite | G2 | 0.153 |
---|---|---|
G3 | 0.219 | |
G3B3 | 0.191 | |
G4 | 0.339 | |
CBS-Q | 0.155 |
Electron Affinities in eV
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 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 | -0.709 | -0.651 | -0.643 | -0.621 | -0.219 | ||||||||||
density functional | LSDA | -0.078 | -0.078 | 0.761 | 0.400 | 0.409 | 0.269 | 0.553 | 0.846 | 0.846 | ||||||
BLYP | 0.061 | -0.367 | -0.222 | |||||||||||||
B1B95 | -0.016 | -0.267 | 0.049 | |||||||||||||
B3LYP | 0.105 | -0.046 | -0.128 | -0.042 | 0.195 | 0.196 | 0.206 | |||||||||
B3PW91 | 0.153 | -0.037 | ||||||||||||||
mPW1PW91 | 0.146 | -0.044 | ||||||||||||||
M06-2X | -0.018 | |||||||||||||||
PBEPBE | 0.248 | -0.132 | -0.242 | 0.007 | ||||||||||||
TPSSh | -0.752 | 0.054 | -0.140 | |||||||||||||
wB97X-D | -0.060 | -0.168 | -0.060 | -0.242 | 0.006 | |||||||||||
B97D3 | -0.059 | -0.342 | -0.009 | -0.152 | -0.226 | 0.062 | 0.471 | |||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 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 | -0.335 | -0.417 | -0.334 | -0.228 | -0.100 | -0.095 | -0.127 | ||||||||
MP2=FULL | -0.333 | -0.333 | -0.226 | -0.134 | ||||||||||||
MP3=FULL | -0.336 | |||||||||||||||
B2PLYP=FULLultrafine | -1.056 | -0.523 | -0.281 | 0.003 | ||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 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 | -0.326 | -0.321 | |||||||||||||
QCISD(T) | -0.272 | -0.032 | 0.002 | |||||||||||||
Coupled Cluster | CCD | -0.352 | -0.339 | -0.107 | -0.117 | |||||||||||
CCSD(T) | -0.273 | -0.033 | -0.000 | |||||||||||||
3-21G | 3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 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 | -0.929 | -0.922 | |||||||
density functional | B3LYP | -0.421 | -0.457 | -0.201 | -0.231 | -0.222 | -0.225 | -0.042 | ||
PBEPBE | 0.094 | |||||||||
Moller Plesset perturbation | MP2 | -0.681 | -0.674 | -0.263 |