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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
diiminomethane HNCNH HNCNH2+ diiminomethane, 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 775
G3 779
G3B3 781
G4 782
CBS-Q 775

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1042 906 906 885 840 851 839 840 846 851   846 840 842 842 840 827 837 838
density functional BLYP 954 865 865 846 811 820 797 805 810 821       813 805        
B1B95 963 866 866 848 809 788 802 805 811 820       810 807   793 801  
B3LYP 970 875 875 857 818 827 808 813 818 828   813 810 820 813 810 799 807 807
B3LYPultrafine         818                         806  
B3PW91 969 875 875 858 819 829 813 816 822 829       821 818        
mPW1PW91 972 876 876 860 820 830 814 817 823 831       822 819        
M06-2X     877                                
PBEPBE 955 861 861 845 809 818 798 804 809 818     801 811 804        
TPSSh         818   811     827         816        
wB97X-D     886   827   820   830     828   829 827     821  
B97D3                     811                
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1032 891 891 862 819 836 816 817 829 828   823 812 826 730   797    
MP2=FULL 1032 891 891 862 821 837 818 818 831 832       827 822   798    
MP3         831   769                        
MP3=FULL         833   833                        
MP4   888     818       828                    
B2PLYP                             813        
Configuration interaction CID   911 911 886 836     835                      
CISD   908 908 884 834     834                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   907 907 879 829 846 829 827           836          
QCISD(T)         822                            
Coupled Cluster CCD   912 912 886 834 850 833 832           840          
CCSD         744                            
CCSD(T)         867                 831 820   804 810  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         886 832 884 833 885 885
density functional B3LYP         850 806 848 806 851 851
Moller Plesset perturbation MP2         857 808 853 804 855 855
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.