National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   773 772 776 774 772 764 770 770
density functional LSDA   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   752 752 765 756 752 743 748 748
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 947 805 805 781 750 764 747 748 757 763   748   758 748   742 742  
PBEPBE 949 802 802 777 753 766 743 749 759 767   747 746 759 751   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   762   776   759       769     761  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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   757 749 769 754 747 740 743 742
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.