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
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XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Hydrogen cyanide HCN CNH2+ CNH2+

Bonding changes

Bond type H-C lost 1
Bond type C#N lost 1
Bond type C=N gained 1
Bond type H-N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 469
G3 467
G3B3 468
G4 471
CBS-Q 467

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 681 562 562 565 545 563 556 539 551 561 547 556 553 552 554 552 552
density functional LSDA 571 472 472 468 467 480 468 452 462 482   472 463   466 461  
SVWN                     458            
BLYP 605 500 500 499 496 510 495 483 493 512   500 491        
B1B95 598 500 500 498 500 490 499 479 496 510   501 503   503 501  
B3LYP 612 507 507 507 502 517 505 491 501 518 495 508 500 499 502 498 498
B3LYPultrafine         502                     498  
B3PW91 605 508 508 508 503 517 508 493 503 518   509 504        
mPW1PW91 607 512 510 510 506 521 512 497 506 519   512 508   507 505  
M06-2X     495                            
PBEPBE 591 494 494 492 490 504 492 479 490 505   495 489   489 487  
PBE1PBE         500                        
TPSSh         503   507     516     504        
wB97X-D     517   512   517   512   508 517 513     512  
B97D3   518     513       514             511  
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 541 456 456 446 452 477 467 444 465 465 460 470 461 456 461 456 454
MP2=FULL 541 456 456 447 451 476 466 443 465 464   470 458 455 460 453 453
MP3         500                        
MP3=FULL         499   516                    
MP4   495     481       494       486        
B2PLYP                         487        
Configuration interaction CID   514 514 512 508     501                  
CISD   516 516 514 507     500                  
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   509 509 506 502 526 517 495 515 514   521 510   513 506  
QCISD(T)         494             514 501        
Coupled Cluster CCD   506 506 503 503 528 519 496 517 516   522 512   514 508  
CCSD         502             521 511        
CCSD(T)         494             514 501 497 505 497 495
CCSD(T)=FULL         -2905             514 497 495 505 493  
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 569 553 567 542 565 565
density functional B3LYP 524 518 522 510 506 507
Moller Plesset perturbation MP2 460 460 449 451 443 442
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.