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
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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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 760   593   612 631 624 611 629 650 629 620 647 648 627 645 648
ROHF     593   612 631 606 611 629   629 620 647 648 627 645 648
density functional LSDA 894 694 694 662 682 695 673 670 687 693 677 691 686   675 680  
SVWN   706     682 695 673 670 687 693   691 686   675 680  
BLYP 899 718 710 676 698 711 686 687 703 711 691 706 701        
B1B95 843 683 683 648 682 682 681 676 693 700 686 690 696   683 692  
B3LYP 861 694 689 654 684 699 680 676 692 702 684 692 695 693 681 689 691
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   675 669 627 669 684 669 664 680   679 678 689   674 685  
PBEPBE 894 714 705 673 695 709 687 686 703 709 693 704 703   689 695  
PBEPBEultrafine         695             704 703   688 695  
PBE1PBE 847 681 681 646 680 680 679 674 691 699 685 689 695   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       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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 826 740 688 711 704 732 719 705 739 735 727 729     723    
MP2=FULL 826 741 689 712 704 732 719 703 737 734 729 730     724 735  
ROMP2 903 1254 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) TZVP 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) 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 437   445   438 444
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.