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Calculated Proton Affinity

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Name Species   Species Name
Carbamic acid NH2COOH NH2COOH2+ Carbamic acid, O-protonated

Bonding changes

Bond type H-O changed by +1
Bond type C-O changed by +1
Bond type C-N lost 1
Bond type C=O lost 1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 768
G3 770
G3B3 772
G4 773
CBS-Q 767

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1065 840 840 810 820 839 823 814 834 849 824 840 839 827 833
density functional LSDA 1049 827 827 791 805 819 788 785 802 826 788 819 803 791 794
SVWN   827     805 819 788 785 802 826   819 803 791 794
BLYP 1044 838 838 804 820 835 798 801 818 842 799 832 816    
B1B95 1042 834 834 805 819 819 809 806 824 842 810 834 825 812 817
B3LYP 1047 837 837 805 820 836 804 803 821 843 805 834 821 806 811
B3LYPultrafine   837     820 836 804 803     805 834 821 806 811
B3PW91 1046 836 836 807 822 838 812 807 826 846 813 837 828    
mPW1PW91 1047 836 836 806 821 838 812 808 827 846 814 836 829 815 820
M06-2X 1047 827 -2759 799 811 827 803 796 814 835 801 826 813 806 806
PBEPBE 1046 834 834 802 819 834 802 802 820 841 804 832 820 803 809
PBEPBEultrafine   834     819 834 802 802     804 832 820 804 809
PBE1PBE 1049 834 834 804 819 819 809 806 825 844 811 834 826 812 817
HSEh1PBE 1048 834 834 804 819 835 673 805 824 843 810 834 825 812 817
TPSSh   835 835 807 823 838 812 809     814 837 828 815 820
wB97X-D     841   824   814   828   817 834 831   823
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1060 828 828 786 800 825 797 791 821 825 803 828 813 793 799
MP2=FULL 1060 829 829 786 800 826 797 791 821 826 803 828 815 794 801
MP3         815   817       823 844 831    
MP3=FULL         815   817       823 844 834    
MP4   833     805       826   808 833 818 799 800
MP4=FULL   833     806       826     834 685 799 671
B2PLYP 1052 832 832 796 811 830 800 798 820 835 803 830 817 800 805
B2PLYP=FULL 1052 832 832 796 811 830 800 798 820 835 803 830 818 801 806
Configuration interaction CID   844 844 806 816     810              
CISD   843 843 806 816     809              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   843 843 802 812 838 811 804 833 837 817 840 827 809 815
QCISD(T)         810           814 838 688 805 674
QCISD(T)=FULL         811   809         839 826 805 676
QCISD(TQ)=FULL                              
Coupled Cluster CCD   844 844 803 814 839 814 806 835 839 820 842 829 811 817
CCSD         813           819 841 828 810 679
CCSD=FULL         814             841   811  
CCSD(T)         811           815 839 824 805 807
CCSD(T)=FULL         811           815 839 827 672 810
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 aug-cc-pVDZ aug-cc-pVTZ

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 805 811 805 812 809 809
density functional B3LYP 792 804 791 803 797 797
Moller Plesset perturbation MP2 772 782 769 781 774 774
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.