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Calculated Proton Affinity

15 11 04 06 09
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 625
G3 627
G3B3 640
G4 641
CBS-Q 622

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 1065 840 840 810 820 839 823 814 834 849   824 835 840 839 827 833
density functional LSDA 1049 827 827 791 805 819 788 785 802 826   788   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   805 682 834 821 806 811
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   836 829 815 685
M06-2X 1047 827 827 799 811 827 803 796 814 835   801   826 813 806 806
PBEPBE 1046 834 834 802 819 834 802 802 820 841   804 814 832 820 803 809
PBEPBEultrafine   834     819 834 802 802       804   832 820 804 809
PBE1PBE 1049 834 834 804 819 819 809 806 825 844   811   834 826 812 683
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
B97D3                     822            
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 1060 828 828 786 800 825 797 791 821 825   803 807 828 813 793 799
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   833 818 799 669
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   839 824 805 675
CCSD(T)=FULL         811             815   839 827 672 677
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         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.