National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
Nitrogen dioxide NO2 HNO2+ nitrous acid cation

Bonding changes

Bond type N=O changed by -1
Bond type H-O gained 1
Bond type N-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 551
CBS-Q 545

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF       571 594 612 605 594   619 612 611 617 608 615
ROHF   605     592 609 601 589       606 611    
density functional LSDA 765 561 561 522 551 563 543 537 554 571   565 559 547  
SVWN   686         692       547        
BLYP   594 594 551 577 591 566 567   599   592 584    
B1B95 764 559 559 522 573 569 554 549 565 596   570 589 576 584
B3LYP   587 587 546   589 569 566   597 574 589 586 573 579
B3LYPultrafine                             579
B3PW91 781 581 581 546 575 589 575 568 585 598   589 591    
mPW1PW91   584     578 593 578 572       593 595    
M06-2X     571   571                    
PBEPBE         574         596     585    
PBE1PBE         719                    
TPSSh         579   577     602     593    
wB97X-D     582   577       589       597   593
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   531 531 477 526 552   531 563 566 551 564 569 539 559
MP2=FULL   531     526 553 535 532 564 574   564 622   1326
MP3=FULL         673   602                
B2PLYP         562               579    
Configuration interaction CID         575                    
CISD         582                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD         581 608 592 581 614 603   615 605    
QCISD(T)         576                    
Coupled Cluster CCD         581         597     598   588
CCSD         583                    
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 aug-cc-pVDZ aug-cc-pVTZ

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 589 602 590 601 590 590
density functional B3LYP     546 573 549 550
Moller Plesset perturbation MP2 458 513 462 519 466 466
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.