National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Cyano radical CN HCN+ hydrogen cyanide cation

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 498
G3 497
G3B3 499
G4 504
CBS-Q 491

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 cc-pV(T+d)Z
hartree fock HF 621 539 539 541 577 583 578 572 579 590 577 580 586 585 580 585 585 586
density functional SVWN   461         489       488              
BLYP 622 491 491 532 541 546 531 530 537 549   537 538         538
B1B95 611 528 528 536 550 548 539 534 540 550   542 550   546     550
B3LYP 628 539 539 545 554 559 547 542 548 562 546 551 550 549 545 549 549 550
B3LYPultrafine         554                     549    
B3PW91 622 533 533 542 551 556 548 541 548 559   551 551         551
mPW1PW91 624 537 535 545 556 561 552 547 552 562   556 556         556
M06-2X     1916   543                          
PBEPBE 541 484 484 523 534 539 528 523 530 542   533 530         530
PBE1PBE         549                          
HSEh1PBE   502     511               511          
TPSSh         554   551     563     554          
wB97X-D     537   560       558       562     562    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 685     596 564 580 570 554 571 573 570 571 567 563 562 564 562 567
MP2=FULL         563 580 570 554 571 573   572 571 563     562 571
MP3         592   609                      
MP3=FULL         592   601                      
MP4         573                          
B2PLYP         535               535          
Configuration interaction CID   576 576 573 589     582                    
CISD   547 547 548 568     562                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   503 503 507 528 545 537 523 540 540   539 538         538
QCISD(T)         516                          
Coupled Cluster CCD   572 572 571 588 604 596 581 598 599   598 596   591 593    
CCSD(T)         531             542 538   535 535   538
CCSD(T)=FULL         531                          
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 cc-pV(T+d)Z

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 537 581 537 574 538 538
density functional B3LYP 538 556 539 553 537 538
Moller Plesset perturbation MP2   568   562    
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.