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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
cyanamide NH2CN HNCNH2+ diiminomethane, protonated

Bonding changes

Bond type H-N changed by +1
Bond type C#N lost 1
Bond type C-N lost 1
Bond type C=N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 761
G3 765
G3B3 769
G4 770
CBS-Q 763

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 922 835 835 819 807 820 808 804 815 827 811 814 818 818 805 814
density functional LSDA 931 845 845 827 810 820 799 799 809 826 802 815 808   796 803
SVWN   845     810 820 799 799 809 826   815 808   796 803
BLYP 925 848 848 832 819 829 804 808 818 834 808 823 815      
B1B95 914 844 844 830 815 815 808 808 819 832 813 819 819   805 816
B3LYP 919 846 846 830 816 826 806 807 817 833 809 820 816   802 811
B3LYPultrafine   846     816 827 806 807     809 820 816   802 811
B3PW91 919 847 847 833 819 830 813 812 823 836 817 824 823      
mPW1PW91 918 845 845 831 817 829 812 811 822 835 817 823 823   810 818
M06-2X 911 830 -1335 818 803 812 797 793 803 818 798 805 802   791 799
PBEPBE 926 846 846 831 818 829 807 810 820 834 811 823 818   805 812
PBEPBEultrafine   846     818 829 808 810     811 823 819   805 812
PBE1PBE 920 844 844 829 815 815 809 809 820 833 814 821 820   807 815
HSEh1PBE 919 844 844 829 815 827 724 809 820 833 814 821 822   807 815
TPSSh   843 843 832 820 830 813 813   836 817 825 823   811 818
wB97X-D     849   820   814   825   821 823 826     822
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 920 827 827 800 791 810 790 786 805 811 797 804 799   781 790
MP2=FULL 920 827 827 801 793 812 792 787 807 815 798 805 806   783 798
MP3         804   805       811 816 814      
MP3=FULL         805   807       812 817 818      
MP4   841     797       810   803 811 803   788 794
MP4=FULL   842     798       811     812 809   789 801
B2PLYP 919 838 838 819 805 818 798 798 810 822 803 812 808   793 801
B2PLYP=FULL 919 838 838 819 805 819 798 798 811 824 803 812 809   793 803
B2PLYP=FULLultrafine         813                      
Configuration interaction CID   842 842 821 805     801                
CISD   843 843 822 805     802                
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   844 844 819 801 819 801 796 814 820 807 814 809   793 802
QCISD(T)         800           806 814 806   791 798
QCISD(T)=FULL         801   801         815 813   792 804
QCISD(TQ)=FULL         800   800         813        
Coupled Cluster CCD   840 840 818 801 819 801 796 815 820 807 813 811   793 803
CCSD         800           807 813 809   793 802
CCSD=FULL         802           808 814 816   794 809
CCSD(T)         799           806 814 806   791 798
CCSD(T)=FULL         801           807 814 814   792 804
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 cc-pVQZ 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 819 803 814 800 820 820
density functional B3LYP 822 806 817 802 827 827
Moller Plesset perturbation MP2 793 783 786 778 794 793
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.