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Calculated Proton Affinity

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Name Species   Species Name
2-Chloroethanol CH2ClCH2OH CH2ClCH2OH2+ 2-chloroethanol, 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 G1  
G2MP2  
G2 702
G3 701
G3B3 701
G4 703
CBS-Q 700

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 933 790 798 766 737 755 744 740 750 758   748 752 750 753 744 750
density functional LSDA         724 735 712 712 721 738       730 721 710 715
BLYP 938 788 792 765 748 760 734 737 747 764   738   755 746 732 738
B1B95 923   789 761 737 737 734 733 742 755   737   745 744 732 739
B3LYP 931 787 792 763 741 754 733 734 744 758   737 741 750 743 732 737
B3LYPultrafine   787     741 755 734 734       737   750 744 732 737
B3PW91 927 786 791 763 741 755 737 736 745 758   740   749 747 736 742
mPW1PW91 925 785 790 762 739 753 736 734 745 757   740   747 746 735 741
M06-2X 923 776 781 753 730 744 728 724 733 747   728   740 732 727 728
PBEPBE 934 781 786 759 741 754 731 732 743 758   736 740 749 743 730 735
PBEPBEultrafine   781     741 754 732 733       736   749 743 730 735
PBE1PBE 927   787 758 736 736 733 731 742 754   736   745 743 731 737
HSEh1PBE 926 782 788 759 736 750 733 731 741 754   736   745 742 731 737
TPSSh 928 788 793 766 747 760 742 741 751 764   746   755 752 741 746
wB97X-D 928 791 797 766 742 755 738 737 746 759   742   749 748 736 744
B97D3                     754            
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 965 790 793 759 731 752 731 729 745 746   737 734 749 737 723 727
MP2=FULL 965 790 793 759 731 752 732 729 746 746   737   749 738 724 729
MP3         736   741         746   755 746    
MP3=FULL   794 798 764 736 758 741 736 753 752   746   755 747 733  
MP4   792     737       752     743   756 743 730 733
MP4=FULL   792     546       752         756 744 730  
B2PLYP 941 787 792 760 736 752 732 731 743 753   736   748 740 728 733
B2PLYP=FULL 941 787 792 760 736 752 732 731 743 753   736   748 741 728 733
B2PLYP=FULLultrafine 929 788 795 763 737 753 736 734 744 756   739   748 746 735 741
Configuration interaction CID   795 799 765 737     737                  
CISD   795 800 765 737     737                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   794 798 764 738 759 740 736 753 588   746   756 746 733  
QCISD(T)               735       745   757 745 732  
QCISD(T)=FULL                             746 732  
Coupled Cluster CCD   794 797 764 737 758 741 736 753 753   746   755 746 734  
CCSD         738         587   746   756 746 733  
CCSD=FULL         738         754   746   756 748 734  
CCSD(T)         588 759   735       620   757 745 732  
CCSD(T)=FULL         589             745   757 746    
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 aug-cc-pVDZ aug-cc-pVTZ

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         759 733 758 735 758 760
density functional B3LYP         757 737 755 738 756 758
wB97X-D           741 761 741 759 760
Moller Plesset perturbation MP2         749 719 747 722 751 753
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.