National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
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
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 G4 462

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 671 475 475 491 505 505 493 497 497 503 492 505 497 496 499 496 495
density functional LSDA 627 465 465 474 483 483 463 463 464 476   477 464   463    
SVWN                     460            
BLYP 652 502 502 509 520 520 496 500   512   510 499        
B1B95 629 477 477 490 506 501 484 488 488 495   496 492     446  
B3LYP 642 487 487 496 508 508 487 490   501 485 501 490 487 486 487 486
B3LYPultrafine                               487  
B3PW91 639 481 481 494 505 505 490 492   501   501 493        
mPW1PW91 637 480 477 494 505 505 489 492   499   501 492        
M06-2X     476                            
PBEPBE 646 492 492 503 513 513 493 497   508   507 496        
PBE1PBE         500                        
TPSSh         515   499     512     502        
wB97X-D     475   502   486   489   486 486 491     489  
B97D3   499     523       509             504  
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 626 442 442 445 445 457 439 433 442 439 442 448 434   432 429  
MP2=FULL   442 442 445 445 457 439 433 442 439   449 438   432 432  
MP3         478                        
MP3=FULL         478   475                    
MP4   465                              
B2PLYP                         476        
Configuration interaction CID     475 483 483     473                  
CISD     482 491 490     480                  
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   488 488 497 497 508 492 486 494 492   502 488        
Coupled Cluster CCD   476 476 482 481 493   470       487          
CCSD         495                        
CCSD(T)         494               482        
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 480 500 482 498 477 477
density functional B3LYP 475 496 479 497 475 476
Moller Plesset perturbation MP2 420 431 425 435 418 418
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.