National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Bromine oxide BrOBr HOBr+ Hypobromous acid cation

Bonding changes

Bond type O-Br changed by -1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 -6753551
G3 -6756132
G3B3 -6756132
G4 -6756306
CBS-Q -6754318

Proton Affinities in kJ/mol
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 -6680074   -6721217   -6746441 -6746423 -6746472 -6752949 -6752930 -6746885 -6753047 -6752983 -6753171 -6753181 -6752993 -6753175 -6753182
ROHF     -6721217   -6746441 -6746423 -6746489 -6752949 -6752930     -6752983 -6753171 -6753181 -6752993 -6753175 -6753182
density functional LSDA -6675697 -6718498 -6718498 -6743587 -6743930 -6743917 -6743973 -6750266 -6750249 -6744362   -6750249 -6750452   -6750268 -6750458  
BLYP -6683273 -6725204 -6725860 -6750927 -6751252 -6751238 -6751298 -6757657 -6757641 -6751673   -6757655 -6757850        
B1B95 -6684720 -6726718 -6726718 -6751763 -6752075 -6752075 -6752112 -6758487 -6758470 -6752507   -6758506 -6758694   -6758519 -6758699  
B3LYP -6683583 -6725237 -6725872 -6750916 -6751232 -6751217 -6751272 -6757647 -6757630 -6751657 -6757725 -6757657 -6757848 -6757858 -6757673 -6757853 -6757860
B3LYPultrafine         -6751232                     -6757853  
B3PW91 -6683693 -6725201 -6725830 -6750869 -6751185 -6751170 -6751221 -6757595 -6757578 -6751610   -6757610 -6757797        
mPW1PW91 -6684259 -6725674 -6726296 -6751327 -6751640 -6751625 -6751676 -6758061 -6758043 -6752066   -6758078 -6758265   -6758090 -6758269  
M06-2X     -6751434                            
PBEPBE -6682451 -6724142 -6724792 -6749845 -6750170 -6750156 -6750212 -6756570 -6756553 -6750591   -6756575 -6756765   -6756592 -6756771  
PBE1PBE         -6750362                        
TPSSh                   -6751326              
wB97X-D     -6725934   -6751284   -6751320   -6757688   -6757795 -6751320 -6757918     -6757922  
B97D3   -6728637     -6754640       -6761023             -6761227  
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
Moller Plesset perturbation MP2 -6680147 -6720741 -6721586 -6746257 -6746786 -6746759 -6746815 -6753314 -6753281 -6747338 -6753668 -6753348     -6753411    
MP2=FULL -6680147 -6720750 -6721613 -6746284 -6746859 -6746831 -6746889 -6754351 -6754317 -6747556   -6753369     -6753437    
MP3         -6746793                        
MP4   -6720760     -6746814                        
Configuration interaction CID   -6720746 -6721525 -6746249 -6746718     -6753246                  
CISD   -6720745 -6721520 -6746248 -6746716     -6753244                  
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
Quadratic configuration interaction QCISD   -6720761 -6721580 -6746256 -6746787 -6746760 -6746815 -6753319 -6753286 -6747356   -6753347 -6753810   -6753410 -6753845  
QCISD(T)         -6746803             -6753362 -6753841        
Coupled Cluster CCD   -6720762 -6721598 -6746270 -6746795 -6746767 -6746821 -6753326 -6753293 -6747359   -6753356 -6753811   -6753414 -6753845  
CCSD         -6746790             -6753351 -6753811        
CCSD(T)         -6746804             -6753362 -6753841 -6754052 -6753430 -6753880  
CCSD(T)=FULL         -6746873             -6753381 -6753950   -6753455 -6753999  
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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -33844   -33842   -33298 -33835
density functional B3LYP -34485   -34484   -33926 -34486
Moller Plesset perturbation MP2 -33929   -33929   -33382 -33919
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.