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Calculated Proton Affinity

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Name Species   Species Name
Nitrogen diatomic N2 NNH+ Dinitrogen monohydride cation

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 457
G3 458
G3B3 461
G3MP2  
G4 461
CBS-Q 456

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 561 495 495 482 463 474 470 464 476 479   476 478 476 479 479 467 477 478
density functional LSDA 563 511 511 495 474 483 472 468 479 489       488 480   470 475  
BLYP 564 523 523 507 487 497 483 484 494 503       501 493        
B1B95 559 521 521 511 488 488 490 488 498 503       501 499   487 496  
B3LYP 558 514 514 500 480 491 479 478 488 496   483 486 494 488 487 477 484 485
B3LYPultrafine         480                         484  
B3PW91 557 514 514 504 484 495 487 483 494 500       497 495        
mPW1PW91 556 512 512 502 483 493 485 482 493 498       496 494   483 491  
M06-2X     501                                
PBEPBE 563 520 520 508 489 499 487 487 497 504     494 502 497   485 492  
PBE1PBE         481                            
TPSSh         490   492     504         499        
wB97X-D     513   482   485   493     492   471 496     493  
B97D3   525     498   498   507   502       508     503  
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 592 514 514 492 472 491 481 472 491 487   487 484 494 487 483 474 480 480
MP2=FULL 592 515 515 492 472 492 481 472 492 489       495 491 485 475 485 482
MP3         475                            
MP3=FULL         476   488                        
MP4   532     479       500           493        
B2PLYP                             487        
Configuration interaction CID   522 522 502 475     475                      
CISD   524 524 504 475     476                      
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   555 535 516 518 499 491 528 500 494       503 499   485 488  
QCISD(T)         480                 504 495        
Coupled Cluster CCD   529 529 511 520 498 490 531 498 493       500 492   483 487  
CCSD                                      
CCSD(T)         480                 504 494 490 483 488 487
CCSD(T)=FULL         481                 504 499   484 493  
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         482 462 483 465 495 495
density functional B3LYP         495 477 493 477 509 509
Moller Plesset perturbation MP2         492 472 484 468 500 499
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.