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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Urea NH2CONH2 CH5N2O+ urea, N-protonated

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 754
G3 754
G3B3 764
G4 764
CBS-Q 752

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 1038 824 824 777 798 805 788 801 804 812 795 808 802 792 796
density functional LSDA 1074 856 856 806 809 813 779 797 798 812 782 809 789 777 779
SVWN   856     809 813 779 797 798 812   809 789 777 779
BLYP 1091 887 887 838 842 846 807 832 833 847 813 841 822 803 808
B1B95 1061 860 860 815 822 822 800 818 819 829 806 824 812 799 807
B3LYP 1071 869 869 820 826 832 800 820 821 834 805 829 813 797 802
B3LYPultrafine   869     826 832 800 820     805 829 813 797 802
B3PW91 1070 866 866 821 827 832 806 822 823 835 811 830 818 805 814
mPW1PW91 1066 861 861 816 824 829 803 819 821 832 809 827 816 802 807
M06-2X 1054 846 -2436 803 812 817 792 806 806 825 793 816 803 791 795
PBEPBE 1088 879 879 832 835 841 807 828 829 842 812 836 820 803 808
PBEPBEultrafine   879     835 841 806 828     812 836 820 803 808
PBE1PBE 1067 860 860 814 821 821 801 817 819 830 806 825 813 799 803
HSEh1PBE 1067 860 860 814 821 827 800 817 818 829 805 825 812 799 803
TPSSh   874 874 829 835 841 813 830     819 839 826 812 816
wB97X-D 1067 865 865 818 828 830 809 821 826 833 811 829 823 804 815
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 1148 889 889 830 824 837 805 823 832 833 817 840 813 798 803
MP2=FULL 1148 889 889 830 823 837 805 822 831 834 817 840 813 798 805
MP3         820   807       818 837 814    
MP3=FULL   876 876 820 820 834 807 820 830 828 818 837 814 801 804
MP4   899     832       842   827 849 823 806  
MP4=FULL   899     832       841     849 823 806 808
B2PLYP 1097 873 873 821 825 832 800 820 824 833 807 831 815 796 804
B2PLYP=FULL 1097 873 873 821 824 832 800 820 824 831 807 831 812 796 800
B2PLYP=FULLultrafine 1052 845 845 798 812 818 792 809 811 822 798 818 806 793 797
Configuration interaction CID   866 866 812 813     814              
CISD   868 868 813 813     815              
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   888 888 829 825 839 810 825 835 832 822 842 819 804 642
QCISD(T)         829     829     825 847 819 805 804
QCISD(T)=FULL         829   812         847 820 805  
Coupled Cluster CCD   882 882 825 828 836 808 823 832 829 820 840 816 803 803
CCSD         824         831 821 841 818 803  
CCSD=FULL         829         833 820 841 822    
CCSD(T)         829 843   829     824 847 819 805  
CCSD(T)=FULL         829           824 847   805  
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 770 792 773 795 769 769
density functional B3LYP 804 814 804 814 807 807
wB97X-D 809 820 809 819 809 809
Moller Plesset perturbation MP2 812 811 812 813 814 815
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.