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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Carbamic acid NH2COOH NH3COOH+ protonated Carbamic acid

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 582
G3 581
G3B3 597
G4 597
CBS-Q 577

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 1005 777 777 735 765 772 757 768 772 780   763 766 777 770 761 764
density functional LSDA   801 801 754 766 770 739 754 756 771   741   767 748 735 739
BLYP 1041 830 830 781 796 802 764 786 788 803   768   797 778    
B1B95 1020 806 806 764 782 782 762 777 779 790   766   785 774 760 765
B3LYP 1028 814 814 768 785 791 760 778 780 794   764 632 789 772 757 762
B3LYPultrafine   814     785 791 759 778       763   789 772 757 762
B3PW91 1027 811 811 769 787 792 767 781 783 796   771   790 778    
mPW1PW91 1024 808 808 766 784 790 765 779 782 794   770   788 777 763 633
M06-2X 1015 794 794   774 779 755 767 768 782   755   778 760 754 752
PBEPBE 1040 822 822 777 792 798 765 784 786 800   770 772 794 779 761 767
PBEPBEultrafine   822     792 798 765 784       770   794 778 761 767
PBE1PBE 1025 806 806 763 782 782 762 777 780 792   767   786 774 761 631
HSEh1PBE 1025 806 806 763 782 787 626 777 779 791   766   786 774 760 764
TPSSh   818 818 775 794 799 773 788       778   798 785 772 776
wB97X-D     812   787   767   784     774   786 781   773
B97D3                     784            
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 1089 834 834 778 783 798 770 785 794 791   779 770 801 776 762 762
MP2=FULL 1089 834 834 778 783 798 770 784 794 792   779   801 776 762 765
MP3         782   773         783   801 779    
MP3=FULL         782   773         783   801 780    
MP4   842     792       803     788   810 784 770 636
MP4=FULL   842     791       803         810 649 770  
B2PLYP 1049 818 818 769 784 792 762 780 785 792   769   792 773 758 761
B2PLYP=FULL 1049 818 818 769 784 792 762 780 784 792   769   792 773 758 762
Configuration interaction CID   818 818 767 777     780                  
CISD   819 819 768 778     780                  
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   836 836 781 787 802 776 789 799 796   786   805 783 770 770
QCISD(T)         790             787   809   769 634
QCISD(T)=FULL         790   778             809   770 636
Coupled Cluster CCD   833 833 779 786 800 776 788 798 794   785   804 781 770 770
CCSD         787             785   805 782 770  
CCSD=FULL         786             785   805 783 770  
CCSD(T)         790             787   808 783 769 634
CCSD(T)=FULL         790             787   808 784 635  
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         730 761 734 764 730 731
density functional B3LYP         752 773 754 773 757 757
Moller Plesset perturbation MP2         763 772 764 772 765 765
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.