National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
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 monoxide BrO HOBr+ Hypobromous acid cation

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 665
G3 660
G3B3 666
G4 668
CBS-Q 657

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 760   593   612 631 624 611 629 650   629 646 620 647 648 627 645 648
ROHF     593   612 631 606 611 629     629   620 647 648 627 645 648
density functional LSDA 894   694 662 682 695 673 670 687 693   677   691 686   675 680  
BLYP 899 718 710 676 698 711 686 687 703 711   691   706 701        
B1B95 843   683 648 682 682 681 676 693 700   686   690 696   683 692  
B3LYP 861 694 689 654 684 699 680 676 692 702   684 692 692 695 693 681 689 691
B3LYPultrafine         684                 692 695   681 689  
B3PW91 854 692 688 654 685 700 685 679 696 704   690   694 699        
mPW1PW91 845 685 683 648 682 697 682 675 693 701   687   690 697   683 693  
M06-2X   675 679 627 669 684 669 664 680     679   678 689   674 685  
PBEPBE 894 714 705 673 695 709 687 686 703 709   693 699 704 703   689 695  
PBEPBEultrafine         695                 704 703   688 695  
PBE1PBE 847   681 646 680 680 679 674 691 699   685   689 695   682 691  
HSEh1PBE 846 684 682 647 680 695   673 691 699   684   688 694   681 690  
TPSSh                   701                  
wB97X-D     688   689   689   701     695   689 705     701  
B97D3   722     707   701   715   708       715     709  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 826 740 688 711 704 732 719 705 739 735   727 731 729     723    
MP2=FULL 826 741 689 712 704 732 719 703 737 734   729   730     724 735  
ROMP2 903   1254 1014 1386 1413 1413 1457 1491 1631   725   1461 1850   1523    
MP3         675   751                        
MP4   724     690       730     719   719 721   709 714  
MP4=FULL   724     690       729         720 725   711 721  
Configuration interaction CID   692 659 660 672     673                      
CISD   682 659 643 668     670                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   685 678 655 673 700 684 675 708 698   695   701 698   686 690  
QCISD(T)         677             703   708 705   691 696  
Coupled Cluster CCD   705 669 674 681 708 696 682 715 712   704   706 710   699 705  
CCSD         673             696   701 700 692 687 693 690
CCSD=FULL         674                 702 704   689 700  
CCSD(T)         678             703   708 706 696 692 696  
CCSD(T)=FULL         678             705   709 710     703  
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         437   445   438  
density functional B3LYP         633   635   648 644
Moller Plesset perturbation MP2         703   710   716 713
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.