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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 583
G3 583
G3B3 605
G4 773
CBS-Q 580

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   824 824 777 801 810 793 805 809 816   800 803 811 807 797 801
density functional LSDA   856     812 817 784 801 802 816       812 794 780 784
BLYP 1071 889 889 838 842 848 811 834 836 848   818   842 826 807 656
B1B95 1045 850 850 802 824 779 794 778 811 823   811   817 817 803 808
B3LYP 1057 869 869 820 829 835 805 823 825 837   810 811 830 817 801 806
B3LYPultrafine   869     829 674 641 661       810   830 817 801 807
B3PW91 1056 866 866 821 830 836 811 825 827 838   816   832 822 809 814
mPW1PW91 1052 861 861 816 830 837 642 826 825 835   814   833 821 806 811
M06-2X 1044 846 846 803 815 820 797 809 810 822   798   817 801 795 794
PBEPBE 1070 880 880 832 837 843 811 830 832 843   817 817 837 824 807 812
PBEPBEultrafine   719     837 687 653 674       817   837 824 807 812
PBE1PBE 1053 860 860 814 824 824 805 820 823 833   811   827 817 804 808
HSEh1PBE 1053 860 860 814 824 830 636 820 822 833   810   827 817 803 808
TPSSh   874 874 829 837 843 817 832       823   839 829 815 820
wB97X-D 905 865 865 818 828 670 809 660 826 673   816   817 823 644 815
B97D3                     830            
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   891 891 833 824 838 809 823 831 830     809 837 815 801 801
MP2=FULL   891 891 833 824 838 809 823 831 831       837 816 801 804
MP3         820   813             835 816    
MP3=FULL   711 711 653 820 670 810 658 670 665       835 818 641 642
MP4   901     831       839         844   807  
MP4=FULL   901     831       839         844   808 643
B2PLYP   708 708 821 825 672 641 661 666 833   649   674 815 638 804
B2PLYP=FULL   708 708 821 665 672 641 660 665 672   649   674 653 638 641
B2PLYP=FULLultrafine   681 681 798 816 658 633 650 653 663   640   661 647 634 638
Configuration interaction CID   869 869 814 815     816                  
CISD   870 870 815 816     817                  
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   890 890 832 825 839 812 825 834 832       839 819 806 807
QCISD(T)         828     672           842 820 806 807
QCISD(T)=FULL         671   655             690 661 648  
Coupled Cluster CCD   885 885 828 823 836 811 823 832 830       836 818 805 807
CCSD         824         831       837 818 805  
CCSD=FULL         824         833       838 820    
CCSD(T)         827 683   671           848 820 806  
CCSD(T)=FULL         833                 848   806  
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         770 795 773 797 769 769
density functional B3LYP         804 815 804 815 807 807
wB97X-D         809 662 809 662 809 809
Moller Plesset perturbation MP2         814 810 816   816 816
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.