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
Nitric oxide NO HNO+ Nitrosyl hydride cation

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 496
G3 496
G4 505
CBS-Q 497

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 604 461 461   488 500 495 493 504 509 502 504 510   500 508 509
ROHF 607 464 464 451 482 494 489 488 498 504   499 504 485 494 503 485
density functional LSDA 640 521 521 501 519 527 512 515 524 536   533 527 525 517 522 523
SVWN   521     519   512       519            
BLYP 644 534 534   533 541 523 530 538 550   546 539        
B1B95 613 500 500 487 520 520 509 512 521 529   525 533 533 522 530  
B3LYP 627 517 517 499 521 530 516 520 529 539 522 534 531   519 526 527
B3LYPultrafine         521                     526  
B3PW91 626 515 515 503 525   525 526 535 543   539 539        
mPW1PW91 623 514 512 500 525 535 525 526 534 541   537 537        
M06-2X     505   505                        
PBEPBE 645 531     536 545 530 535 544 553   549 545 543     540
PBE1PBE         522                        
HSEh1PBE   512     522   521           535        
TPSSh         531   530     549     543        
wB97X-D     512   521       532       539     536  
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 548 581 581 558 498 518     528 521 547 528 520   508 513  
MP2=FULL   581 581 558 499 519       522   528 524     518  
ROMP2         -400 -388 -404 -452 -442 -528   -388 -588 495 -436 -608  
MP3         501                        
MP3=FULL         501   513                    
MP4   571     506       534       526        
B2PLYP         516               531        
Configuration interaction CID   544 544   499     506                  
CISD     516 493 505     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
Quadratic configuration interaction QCISD   520 520 498 512 533 523 519 539 532   542 533        
QCISD(T)                       544 535     528  
Coupled Cluster CCD   557 557   503 523 513 509 529 523     523   514 517  
CCSD         513                        
CCSD(T)                       546 536   526 529  
CCSD(T)=FULL         516                        
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 429 489 435 494 459 459
density functional B3LYP 485 511 489 514 501 502
Moller Plesset perturbation MP2 570   571 535 575 575
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.