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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrogen cyanide HCN H2CN+ hydrocyanonium cation

Bonding changes

Bond type H-C changed by +1
Bond type C#N lost 1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 392
G3 391
G3B3  
G4  
CBS-Q 388

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 592 439 439 457 455 461 455 449 454 462   451 454 461 456 455 458 455 455
density functional LSDA   400                                  
BLYP 548 433 433 442                              
B1B95 528 417 417 429                              
B3LYP 543 424 424 435 440                   432        
B3LYPultrafine                                      
B3PW91 536 420 420 434                              
mPW1PW91 535 421 419 432                              
M06-2X     397                                
PBEPBE 537 425 425 435                              
PBE1PBE                                      
TPSSh                                      
wB97X-D     421                             436  
B97D3   437                               447  
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 465     349 358                   360        
MP2=FULL 466     349                              
MP3                                      
MP3=FULL                                      
MP4   396                                  
B2PLYP                                      
Configuration interaction CID   404 404 411                              
CISD   413 413 423                              
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   414 414 423                              
QCISD(T)                                      
Coupled Cluster CCD   396 396 402                           386  
CCSD                                      
CCSD(T)                                      
CCSD(T)=FULL         -2968                            
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         462 464 459 454 454 454
density functional B3LYP         438   436   427 428
Moller Plesset perturbation MP2         346          
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.