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XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for BrO (Bromine monoxide)
Experimental Ionization Energy is 10.46 ± 0.02 eVPlease note! These calculated ionizataion 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.
Ionization Energies in eV
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 10.350 |
G3 | 10.380 | |
G3B3 | 10.346 | |
G4 | 10.395 | |
CBS-Q | 10.428 |
Ionization Energies in eV
Ionization Energies in eV
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 11.427 | 11.355 | 11.449 | 11.397 | 10.040 | 10.047 | |||
ROHF | 10.415 | 10.434 | ||||||||
density functional | LSDA | 10.721 | ||||||||
BLYP | 10.023 | 10.099 | ||||||||
B1B95 | 10.211 | 10.264 | ||||||||
B3LYP | 10.939 | 10.937 | 10.925 | 10.910 | 10.368 | 10.424 | ||||
B3LYPultrafine | 10.368 | 10.424 | ||||||||
B3PW91 | 10.336 | 10.386 | ||||||||
mPW1PW91 | 10.341 | 10.392 | ||||||||
M06-2X | 10.484 | 10.504 | ||||||||
PBEPBE | 10.070 | 10.144 | ||||||||
PBEPBEultrafine | 10.070 | 10.144 | ||||||||
PBE1PBE | 10.293 | 10.345 | ||||||||
HSEh1PBE | 10.298 | 10.351 | ||||||||
TPSSh | 10.248 | 10.303 | ||||||||
wB97X-D | 10.990 | 10.990 | 11.000 | 10.930 | 10.288 | 10.343 | ||||
B97D3 | 10.030 | 10.099 | ||||||||
Moller Plesset perturbation | MP2 | 10.627 | 10.644 | 10.656 | 10.637 | 10.109 | 10.139 | |||
MP2=FULL | 10.094 | 10.116 | ||||||||
ROMP2 | 9.742 | 9.756 | ||||||||
MP3 | 10.368 | |||||||||
MP3=FULL | 10.351 | |||||||||
MP4 | 10.100 | |||||||||
MP4=FULL | 10.082 | |||||||||
B2PLYP | 10.143 | 10.198 | ||||||||
B2PLYP=FULL | 10.141 | 10.193 | ||||||||
B2PLYP=FULLultrafine | 10.141 | 10.193 | ||||||||
Configuration interaction | CID | 10.303 | 10.318 | |||||||
CISD | 10.221 | 10.246 | ||||||||
Quadratic configuration interaction | QCISD | 10.178 | 10.222 | |||||||
QCISD(T) | 10.127 | 10.170 | ||||||||
QCISD(T)=FULL | 10.119 | 10.158 | ||||||||
Coupled Cluster | CCD | 10.369 | 10.390 | |||||||
CCSD | 10.234 | 10.271 | ||||||||
CCSD=FULL | 10.223 | 10.254 | ||||||||
CCSD(T) | 10.156 | 10.197 | ||||||||
CCSD(T)=FULL | 10.146 | 10.183 |