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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
hydrogen isocyanide HNC H2CN+ hydrocyanonium cation

Bonding changes

Bond type C#N lost 1
Bond type H-N lost 1
Bond type C=N gained 1
Bond type H-C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 405
G3B3  
G4  

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 671 475 475 491 505 505 493 497 497 503   492 495 505 497 496 499 496 495
density functional LSDA 627 465 465 474                              
BLYP 652 502 502 509                              
B1B95 629 477 477 490                              
B3LYP 642 487 487 496 508                   490        
B3LYPultrafine                                      
B3PW91 639 481 481 494                              
mPW1PW91 637 480 477 494                              
M06-2X     452                                
PBEPBE 646 492 492 503                              
PBE1PBE                                      
TPSSh                                      
wB97X-D     475                             489  
B97D3   499                               504  
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 626     445 445                   434        
MP2=FULL       445                              
MP3                                      
MP3=FULL                                      
MP4   465                                  
B2PLYP                                      
Configuration interaction CID     475 483                              
CISD     482 491                              
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   488 488 497                              
Coupled Cluster CCD   476 476 482                              
CCSD                                      
CCSD(T)                                      
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         480 500 482 498 477 477
density functional B3LYP         475   479   475 476
Moller Plesset perturbation MP2         420          
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.