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
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Arsenic monohydride AsH AsH2+ Arsenic dihydride 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 774
G3 762
G3B3 764
G4 766
CBS-Q 762

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 1062 780 821 773 817 829 821 812 818 825 820 819 818 818 814 816 817
density functional LSDA 1048 803 803 782 800 807 797 788 791 802 792 795 788   787 788  
SVWN   789     800 807 797 788 791 802   795 788   787 788  
BLYP 1083 823 834 816 831 839 826 817 820 836 823 825 819        
B1B95 1056 828 828 800 825 825 825 817 821 830 822 822 819   815 818  
B3LYP 1070 811 829 804 826 835 824 814 818 831 820 822 817 817 813 816 817
B3LYPultrafine         826             822 817   813 816  
B3PW91 1066 808 829 803 827 836 828 820 824 832 824 825 822        
mPW1PW91 1064 805 828 800 826 835 826 819 823 831 824 824 821   818 820  
M06-2X 1051 792 809 778 809 818 810 803 807 813 810 806 806   802 804  
PBEPBE 1074 815 830 809 827 835 824 816 820 831 821 823 818   815 816  
PBEPBEultrafine         827             823 818   815 816  
PBE1PBE 1062 825 825 796 823 823 823 815 819 828 820 820 817   815 816  
HSEh1PBE 1063 803 826 797 823 832   815 818 828 820 820 816   814 816  
TPSSh                   838              
wB97X-D     830   829   829   825   826 829 824     823  
B97D3   830     842       834             831  
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 1093 808 814 799 811 834 825 804 825 821 826 829 820 816 818 817 818
MP2=FULL 1094 808 815 801 810 835 827 800 823 824 828 830 827 824 820 827 830
MP3         812                        
MP4   820     813       829   831 835 821   822 817  
MP4=FULL   820     814       829     837 827   825 827  
Configuration interaction CID   813 815 805 809     804                  
CISD   815 816 806 810     805                  
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   807 806 798 802 825 817 797 820 812 824 824 816   815 813  
QCISD(T)         792           815 815 807   807 804  
Coupled Cluster CCD   805 805 796 800 823 816 796 819 812 823 823 816   814 813  
CCSD         802           824 824 816 814 815 813 816
CCSD=FULL         804           827 827 823 822 818 823 827
CCSD(T)         792           815 815 807 804 807 804 806
CCSD(T)=FULL         794           819 818 814 812 809 814 818
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 754   760   762 768
density functional B3LYP 777   782   789 793
Moller Plesset perturbation MP2 782   789   794 798
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.