National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
hydrogen isocyanide HNC CNH2+ CNH2+

Bonding changes

Bond type H-N 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 G4 531

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 760 598 598 599 595 607 594 587 595 602 589 600 594 593 594 592 592
density functional LSDA 681 537 537 534 536 544 525 517 523 539   535 522   523    
SVWN                     517            
BLYP 709 569 569 566 568 576 553 551   572   565 553        
B1B95 699 560 560 559 566 550 554 548 555 566   561 559     512  
B3LYP 712 570 570 568 570 579 559 554   574 552 568 558 556 557 555 555
B3LYPultrafine                               555  
B3PW91 708 568 568 568 569 578 563 556   574   569 562        
mPW1PW91 709 571 568 571 572 581 565 559   575   572 565        
M06-2X     557                            
PBEPBE 700 562 562 560 562 570 551 547   567   560 551   549 547  
PBE1PBE         566                        
TPSSh         572   565     576     564        
wB97X-D     572   574   568   567   562 568 567     565  
B97D3   580     581       575             569  
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 701 548 548 543 539 560 543 526 543 542 539 549 535   535 530  
MP2=FULL   548 548 543 538 560 542 526 543 541   549 534   535 529  
MP3         569                        
MP3=FULL         568   574                    
MP4   565                     551        
B2PLYP                         550        
Configuration interaction CID     586 584 575     564                  
CISD     584 582 574     563                  
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   582 582 580 572 593 577 561 577 575   583 569     565  
Coupled Cluster CCD   586 586 583 575 596   563       586          
CCSD         574               570        
CCSD(T)         568               563        
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 587 589 590 586 587 588
density functional B3LYP 561 567 565 566 555 556
Moller Plesset perturbation MP2 534 532 531 530 527 527
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.