III.D.6.a. (XVII.D.) |
Calculated Electron Affininty for BH2 (boron dihydride)
Please 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 | 0.239 |
G3 | 0.307 | |
G4 | 0.316 | |
CBS-Q | 0.240 |
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 | -5.714 | -0.974 | -0.974 | -1.155 | -1.239 | -1.247 | -0.413 | -0.732 | -0.739 | -1.264 | -0.519 | -0.758 | -0.604 | -0.528 | -0.382 | -0.389 | -0.388 | -0.341 | |
ROHF | -0.960 | -0.960 | -1.212 | -1.217 | -0.445 | -0.700 | -0.723 | -0.565 | ||||||||||||
density functional | LSDA | -4.708 | 0.072 | 0.072 | -0.119 | -0.151 | -0.146 | 1.028 | 0.552 | 0.559 | -0.135 | 0.446 | 0.752 | 1.078 | ||||||
BLYP | -5.318 | -0.795 | -0.795 | -0.976 | -1.016 | -1.015 | 0.253 | -0.309 | -0.307 | -1.004 | -0.417 | -0.102 | ||||||||
B1B95 | -5.148 | -0.590 | -0.590 | -0.774 | -0.825 | -0.859 | 0.225 | -0.290 | -0.221 | -0.809 | -0.276 | -0.062 | 0.301 | |||||||
B3LYP | -5.140 | -0.595 | -0.595 | -0.780 | -0.826 | -0.827 | 0.301 | -0.173 | -0.171 | -0.821 | 0.125 | -0.257 | 0.013 | 0.119 | 0.357 | 0.356 | 0.365 | |||
B3LYPultrafine | -0.826 | 0.013 | 0.356 | |||||||||||||||||
B3PW91 | -4.978 | -0.357 | -0.357 | -0.551 | -0.595 | -0.594 | 0.390 | -0.009 | -0.007 | -0.594 | -0.074 | 0.154 | ||||||||
mPW1PW91 | -4.993 | -0.351 | -0.365 | -0.558 | -0.588 | -0.589 | 0.378 | -0.018 | -0.031 | -0.605 | -0.075 | 0.143 | 0.404 | |||||||
M06-2X | -0.630 | -0.845 | 0.233 | |||||||||||||||||
PBEPBE | -5.090 | -0.433 | -0.433 | -0.615 | -0.651 | -0.650 | 0.484 | -0.017 | -0.015 | -0.643 | -0.094 | 0.172 | 0.536 | 0.542 | ||||||
PBEPBEultrafine | -0.651 | |||||||||||||||||||
PBE1PBE | -0.621 | |||||||||||||||||||
HSEh1PBE | -0.403 | -0.639 | 0.112 | |||||||||||||||||
TPSSh | -0.689 | |||||||||||||||||||
wB97X-D | -0.517 | -0.771 | 0.186 | -0.200 | 0.046 | 0.186 | -0.054 | 0.227 | ||||||||||||
B97D3 | -0.608 | -0.819 | 0.138 | -0.223 | 0.191 | 0.030 | -0.075 | 0.241 | 0.530 | |||||||||||
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 | -5.812 | -0.875 | -0.875 | -1.039 | -1.043 | -1.022 | -0.053 | -0.399 | -0.366 | -0.892 | -0.147 | -0.383 | -0.101 | 0.141 | 0.178 | ||||
MP2=FULL | -5.814 | -0.875 | -1.038 | -1.018 | -0.050 | -0.394 | -0.360 | -0.381 | 0.142 | |||||||||||
MP3 | -1.038 | 0.026 | ||||||||||||||||||
MP3=FULL | -1.034 | -0.039 | ||||||||||||||||||
MP4 | -0.872 | -1.028 | -0.044 | |||||||||||||||||
B2PLYP=FULLultrafine | -0.989 | -0.393 | -0.125 | 0.191 | ||||||||||||||||
Configuration interaction | CID | -1.057 | -0.417 | |||||||||||||||||
CISD | -1.047 | |||||||||||||||||||
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 | -0.869 | -4.598 | -1.032 | -1.018 | -0.039 | -0.380 | -0.359 | -0.372 | -0.085 | ||||||||||
QCISD(T) | -1.025 | -0.359 | -0.047 | |||||||||||||||||
Coupled Cluster | CCD | -0.876 | -1.044 | -1.030 | -0.060 | -0.393 | -0.381 | -0.099 | ||||||||||||
CCSD | -1.035 | -0.374 | -0.088 | |||||||||||||||||
CCSD(T) | -1.027 | -0.360 | -0.048 | |||||||||||||||||
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 | -0.708 | -0.776 | -0.534 | -0.599 | -0.553 | -0.546 | -0.525 | ||
density functional | B3LYP | -0.210 | -0.267 | -0.047 | -0.083 | -0.016 | -0.020 | 0.125 | ||
PBEPBE | 0.285 | |||||||||
Moller Plesset perturbation | MP2 | -0.522 | -0.541 | -0.321 | -0.337 | -0.340 | -0.333 | -0.010 |