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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Urea NH2CONH2 H2NCOHNH2+ urea, protonated

Bonding changes

Bond type C=O lost 1
Bond type H-O gained 1
Bond type O-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 646
G3 650
G3B3 673
G4 838
CBS-Q 646

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 1117 911 911 885 884 904 887 878 898 910   889 897 901 900 887 894
density functional LSDA                   888         866 851 856
BLYP 1089     878           900       892 877 860 709
B1B95 1089 895 895 866 882 837 862 827 876 894   875   885 887 874 879
B3LYP 1096 907 907 879 882 898 868 868 885 903   870 878 894 883 868 873
B3LYPultrafine   908     882 737 705         870   895 883 868 873
B3PW91 1095 907 907 881 885 901 876 871 889 906   878   897 890 877 882
mPW1PW91 1097 907 907 880 888 905 710 875 890 906   879   901 892 876 882
M06-2X 1097 898 898 874 875 891 867 860 877 896   865   888 876 868 868
PBEPBE 1092     876           900     875 891 880 864 869
PBEPBEultrafine                             880 864 869
PBE1PBE 1099 904 904 878 881 881 873 869 888 904   876   895 888 874 879
HSEh1PBE 1098 905 905 878 881 898 704 869 887 904   875   895 887 873 879
TPSSh   906 906 881   900 875         878   897 889 875 881
wB97X-D 949 911 911 884 887 738 877 709 891 744   881   886 893 714 885
B97D3                     883            
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 1099 904 904 867 865 889       886     868 886 874 854 859
MP2=FULL 1099 904 904 867 865 890       887       887 877 854 862
MP3         880                 902 892    
MP3=FULL   754 754 717 880 741 881 709 739 737       903 896 711 716
MP4   908                       889 876 857 861
MP4=FULL   908                       890 881 857  
B2PLYP 960 739 739 872 874 731 701   722 895       732 878 700 867
B2PLYP=FULL 960 739 739 872 714 731 701   722 734       732 717 700 705
B2PLYP=FULLultrafine 959 744 744 881 885 738 713   729 744       739 728 714 719
Configuration interaction CID   919 919 885 881     873                  
CISD   918 918 884 880     872                  
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   918 918 882 875 900       897       897 887 867 874
QCISD(T)                           895 882 863 869
QCISD(T)=FULL                           743   706  
Coupled Cluster CCD   920 920 884 878 902 877 868 895 899       900 890 871  
CCSD         877         898       898 888 869  
CCSD=FULL         877         900       899 892 870  
CCSD(T)                           901 883 863 706
CCSD(T)=FULL                           902 887 864  
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         880 874 878 873 882 881
density functional B3LYP         867   865   871 871
wB97X-D         878   874   879 879
Moller Plesset perturbation MP2         852   850   852 852
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.