National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Nitric acid HNO3 H2NO3+ Nitric Acid, Protonated

Bonding changes

Bond type H-O changed by +1
Bond type N-O changed by +1
Bond type N=O changed by -1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 637
CBS-Q 628

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 963 679 679 637 670 689 678 668 687 700 682 689 693 681 690
density functional LSDA 915 666 666 618 654 667 640 635 651 675   668 655 643  
SVWN   666     654   640                
BLYP 928 688 688 634 670 683 651 653 669 692   684 669    
B1B95 897 645 645 602 667 632 639 633 650 670   660 678 665 671
B3LYP 921 678 678 632 668 682 656 654 671 691 657   673 660 665
B3LYPultrafine         668                   665
B3PW91 917 674 674 633 670 685 665 658 675 694   684 680    
mPW1PW91 917 677 673 632 673 689 669 662 676 695   688 685 668  
M06-2X     663   664         687     667   662
PBEPBE 925 681 681 633 670 684 656 655 672 693   684 674 659 664
PBE1PBE         668                    
HSEh1PBE   672     668               678    
TPSSh         672   665     696     681    
wB97X-D     676   672   667   678   672 667 685   680
B97D3   685     678       682           678
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 963 672 672 614 650 676   646 676 677 659 683 668 650 655
MP2=FULL   673     650 676 651 646 677 678   683 671   658
MP3         666                    
MP3=FULL         667   674                
MP4         656               674    
Configuration interaction CID         667                    
CISD         667                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   701     668 694 672 665 695 695     688    
Coupled Cluster CCD         668                    
CCSD         669               689    
CCSD(T)         665                    
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 aug-cc-pVDZ aug-cc-pVTZ

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 636 667 640 668 642 642
density functional B3LYP 625 659 627 658 630 630
Moller Plesset perturbation MP2 608 639 609 638 609 609
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.