National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

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 G2 457
G3 458
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 561 495 495 482 463 474 470 464 476 479 476 476 479 479 467 477 478
density functional LSDA 563 511 511 495 474 483 472 468 479 489   488 480   470 475  
SVWN                     475            
BLYP 564 523 523 507 487 497 483 484 494 503   501 493        
B1B95 553 512 512 501 488 481 483 480 490 496   494 499   487 496  
B3LYP 558 514 514 500 480 491 479 478 488 496 483 494 488 487 477 484 485
B3LYPultrafine         480                     484  
B3PW91 557 514 514 504 484 495 487 483 494 500   497 495        
mPW1PW91 556 514 512 502 485 496 488 484 493 498   498 496   483 491  
M06-2X     469                            
PBEPBE 563 520 520 508 489 499 487 487 497 504   502 497   485 492  
PBE1PBE         481                        
TPSSh         490   492     504     499        
wB97X-D     513   482       493       496     493  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 592 514 514 492 472 491 481 472 491 487 487 494 487 483 474 480 480
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     524 504 475     476                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   530 530 509 479 499 490 480 500 494   502 494   483 488  
QCISD(T)         480             504 495        
Coupled Cluster CCD   526 526 505 477 497 488 478 498 493   500 492   481 487  
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) TZVP 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)
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.