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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Cyano radical CN HCN+ hydrogen cyanide cation

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G4 504

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF     577         577         586
ROHF                          
density functional SVWN 461     489       488          
BLYP     541                   538
B1B95                         550
B3LYP               546         550
B3LYPultrafine                     549    
B3PW91                         551
mPW1PW91                         556
M06-2X   1916 543                    
PBEPBE                         530
PBE1PBE     549                    
HSEh1PBE 502   511             511      
TPSSh     554 551     563     554      
wB97X-D   537 560 557   558   557 557 562 562    
B97D3 538   552     550         551    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     564   554     570         567
MP2=FULL                         571
MP3       609                  
MP3=FULL     592 601                  
MP4                   513      
B2PLYP     535             535      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                         538
Coupled Cluster CCSD                          
CCSD(T)                         538
CCSD(T)=FULL                          
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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.