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XVII.C.1.

Calculated Ionization Energy for HOBr (Hypobromous acid)

Experimental Ionization Energy is 10.642 ± 0.005 eV
Please 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.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 10.641
G3 10.665
G3B3 10.659
G4 10.640
CBS-Q 10.699

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 7.479   9.835   10.001 9.992 10.078 10.025 10.039 9.771 10.018 10.058 9.859 9.858 10.056 9.883 9.869
density functional LSDA 8.051 10.390 10.390 10.986 10.758 10.763 10.977 10.898 10.916 10.677 10.974 10.790 10.885   11.003 10.947  
SVWN   10.358     10.758 10.763 10.977 10.898 10.916 10.677   10.790 10.885   11.003 10.947  
BLYP 7.411 9.619 9.645 10.234 10.019 10.022 10.281 10.173 10.187 9.924 10.267 10.037 10.160        
B1B95 8.034 10.048 10.048 10.657 10.337 10.337 10.661 10.413 10.430 10.213 10.460 10.375 10.356   10.501 10.407  
B3LYP 7.956 10.083 10.081 10.689 10.406 10.406 10.609 10.525 10.540 10.283 10.590 10.435 10.480 10.508 10.620 10.542 10.534
B3LYPultrafine         10.404             10.433 10.478   10.618 10.540  
B3PW91 8.036 10.167 10.150 10.739 10.434 10.434 10.591 10.520 10.536 10.305 10.564 10.477 10.459        
mPW1PW91 8.081 10.197 10.170 10.765 10.440 10.439 10.595 10.522 10.537 10.302 10.564 10.484 10.454   10.601 10.503  
M06-2X   10.398 10.308 11.034 10.645 10.643 10.783 10.729 10.743   10.729 10.688 10.632   10.771 10.675  
PBEPBE 7.547 9.781 9.791 10.369 10.130 10.132 10.350 10.250 10.266 10.027 10.329 10.159 10.223   10.364 10.297  
PBEPBEultrafine         10.127             10.156 10.220   10.361 10.294  
PBE1PBE 8.006 10.119 10.119 10.721 10.396 10.396 10.554 10.478 10.494 10.259 10.524 10.438 10.412   10.558 10.464  
HSEh1PBE 8.001 10.135 10.108 10.706 10.387 10.386 10.547 10.473 10.489 10.251 10.524 10.428 10.410   10.553 10.461  
Moller Plesset perturbation MP2 7.658 9.501 9.969 10.169 10.296 10.319 10.485 10.274 10.330 10.281 10.428 10.329 10.491 10.644 10.549 10.600 10.682
MP2=FULL 7.658 9.498 9.967 10.158 10.298 10.321 10.486 10.305 10.361 10.274 10.416 10.325 10.477 10.631 10.540 10.571 10.662
MP3         10.414   9.946                    
MP4   9.609     10.268       10.296   10.367 10.284 10.468   10.526 10.588  
MP4=FULL   9.606     10.261       10.309     10.280 10.457   10.519 10.564  
Configuration interaction CID   9.814 10.039 10.428 10.314     10.298                  
CISD   9.766 9.959 10.383 10.266     10.255                  
Quadratic configuration interaction QCISD   9.702 9.790 10.187 10.215 10.238 10.400 10.212 10.258 10.265 10.334 10.236 10.430   10.465 10.527  
QCISD(T)         10.215           10.323 10.226 10.422   10.474 10.536  
Coupled Cluster CCD   9.788 10.088 10.421 10.395 10.412 10.552 10.373 10.421 10.377 10.482 10.424 10.554   10.603 10.640  
CCSD         10.273           10.382 10.294 10.463 10.606 10.509 10.556 10.637
CCSD=FULL         10.268           10.372 10.291 10.450 10.594 10.501 10.532  
CCSD(T)         10.224           10.335 10.238 10.435 10.594 10.482 10.547  
CCSD(T)=FULL         10.218           10.323 10.233 10.422 10.582 10.475 10.524  

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 10.616   10.605   10.614 10.600
density functional B3LYP 10.822   10.821   10.799 10.811
Moller Plesset perturbation MP2 10.285   10.283   10.250 10.230
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.