National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Arsenic dihydride AsH2 AsH3+ Arsine cation

Bonding changes

Bond type H-As changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 658
G3B3 651
G4 652
CBS-Q 652

Proton Affinities in kJ/mol
Methods with standard basis sets
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
hartree fock HF 669 685 673   705 702 684     698 693 698 699 693 698
density functional SVWN                   654          
BLYP 679 674 678 675 689 682 665       674 674      
B1B95 687 689 694 692 707 702 683       689 691   686  
B3LYP 676 675 677 676 691 685 668   689 678 677 678 679 673 678
B3LYPultrafine       675                     678
B3PW91 679 679 681 681 696 692 676       684 686      
mPW1PW91 678 679 681 681 696 692 676       684 686      
M06-2X   675                          
PBEPBE 677 673 679 675 690 684 668       677 677   673  
PBEPBEultrafine       675                      
PBE1PBE       678                      
TPSSh       686   697     699     691      
wB97X-D   679   683       688       689     689
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
Moller Plesset perturbation MP2 687 674 688 674 700 696 669     693 692 692   685 690
MP2=FULL 687 674 688 674 701 698 666       694 697      
MP3       674                      
MP3=FULL       674   698                  
MP4 695     674                      
B2PLYP                       682      
Configuration interaction CID 694 676 695 677     672                
CISD 694 676 694 676     671                
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
Quadratic configuration interaction QCISD 694 675 695 675 700 697 670       695 694      
QCISD(T) 695     675 700 696 669       695 692   687  
Coupled Cluster CCD 695 675 696 675 701 697 670       695 695      
CCSD(T) 695     675 700 696 669       695 692   687  
CCSD(T)=FULL       675                      
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

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 657   656   664 656
density functional B3LYP 658   654   667 658
Moller Plesset perturbation MP2 670   670   683 672
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.