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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
cyanamide NH2CN NH2CNH+ cyanamide, cn protonated

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 796
G3 800
G3B3 803
G4 777
CBS-Q 798

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 916 835 835 819 809 822 811 806 817 828 816 813 814 819 818 806 816 816
density functional BLYP   848 848                              
B1B95   844 844 830                            
B3LYP   846 846 830                            
B3LYPultrafine   846                                
B3PW91   847 847 833                            
mPW1PW91   845 845 831                            
M06-2X   830 830 818         717 733   712            
PBEPBE   846 846                              
PBEPBEultrafine   846                                
PBE1PBE   844 844 829                            
HSEh1PBE   844 844 829                            
TPSSh   843 843 832 822               744          
wB97X-D     849                              
B97D3   854                                
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   827 827                              
MP2=FULL   827 827             815       806        
MP3                                    
MP3=FULL         805                 732        
MP4   842                                
MP4=FULL   842                                
B2PLYP   838 838 819                            
B2PLYP=FULL   838 838 819                            
Configuration interaction CID   842 842 821 806     713                    
CISD   843 843 822 806     714                    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   844 844                              
QCISD(T)                                    
QCISD(T)=FULL                                    
Coupled Cluster CCD   840 840           813 819       811        
CCSD                                    
CCSD=FULL                           730        
CCSD(T)                                    
CCSD(T)=FULL                                    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 819 804 814 800 820 820     818
density functional B3LYP 822   817   827 827      
PBEPBE                  
Moller Plesset perturbation MP2 793 780 786   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.