National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Methyl alcohol CH3OH CH3OH2+ Methanol, protonated

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 714
G3 715
G3B3 715
G4 716
CBS-Q 712

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 963 826 826 800 762 781 769 768 779 780 773 776 774 772 764 770 770
density functional LSDA 954 795 795 767 739 751 728 732 740 750 729 744 733   720 724  
SVWN   795     739 751 728 732 740 750   744 733   720 724  
BLYP 951 807 807 781 758 771 745 753 762 772 748 764 753        
B1B95 945 810 810 785 755 755 751 755 764 769 754 762 757     750  
B3LYP 951 811 811 785 757 771 750 755 764 772 752 765 756 752 743 748 748
B3LYPultrafine         757                     748  
B3PW91 948 811 811 786 758 772 754 756 766 772 757 766 760        
mPW1PW91 948 811 811 786 757 772 754 756 766 772 757 765 760   747 753  
M06-2X 947 805 750 781 750 764 747 748 757 763 748 758 748   742 742  
PBEPBE 949 802 802 777 753 766 743 749 759 767 747 759 751   737 742  
PBE1PBE 949 808 808 783 754 754 751 753 763 769 753 762 757   744 749  
HSEh1PBE 949 808 808 783 754 769   753 763 769 753 762 756   744 749  
TPSSh         763   757     776     763        
wB97X-D     819   762   758   769   761 758 764     758  
B97D3   818     770       776             761  
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 988 819 819 785 753 773 752 755 768 765 757 769 754 747 740 743 742
MP2=FULL 988 819 819 785 753 773 752 754 768 765 757 769 756 748 740 745 743
MP3         758                        
MP3=FULL         758   761                    
MP4   819     757       772       758        
Configuration interaction CID   823 823 792 760     763                  
CISD   823 823 792 760     763                  
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   821 821 789 759 779 760 761 775 772 765 775 763   748 753  
QCISD(T)         758           763 775 760   746 749  
Coupled Cluster CCD   821 821 789 759 779 761 761 775 772 765 775 763   750 754  
CCSD         759             775 763        
CCSD(T)         758           763 775 760 753 746 749 749
CCSD(T)=FULL         758           763 775 762 754 746 751  
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 795 759 792 761 794 794
density functional B3LYP 781 754 778 753 779 779
Moller Plesset perturbation MP2 775 743 773 745 775 775
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.