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
Phosphorus monoxide PO HPO+ HPO cation

Bonding changes

Bond type H-P gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3B3 533
G4 558

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 1016 550 620 530 611 618 604 611 621 614 614 623 609 605 609 604 603
ROHF     606   592 598 583 590 600     602 586 580 588 580 579
density functional LSDA 860 250 587 531 577 582 564 573 580 587   583 575   565 570  
SVWN   550     577   564       569            
BLYP   588 623 569 612 617 595 605       617 608        
B1B95 877 611 611 559 604 609 593 602 610 613   609 605   594 599  
B3LYP 894 573 610 554 600 606 587 596 604 610 593 606 599 597 586 592 594
B3LYPultrafine         600                     592  
B3PW91 888 568 607 552 599 605 589 597 606 609   605 601        
mPW1PW91 888 565 604 550 597 602 586 594 603 607   603 598        
M06-2X     581   581                        
PBEPBE 893 579 614 561 605 610 591 601 609 614   611 604        
PBE1PBE         594                        
HSEh1PBE   563     594               595        
TPSSh         609   598     619     611        
wB97X-D     602   596       602       599     594  
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 845 616 583 608       579   573 567 606 567   541    
MP2=FULL 846 617 582 608       578   572   607 570        
MP3         570                        
MP3=FULL         570                        
MP4   632     600       631       554        
B2PLYP         586               589        
Configuration interaction CID         573     571                  
CISD         588                        
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   582 617 559 595 613 596 598 624 598   615 596        
QCISD(T)         594                        
Coupled Cluster CCD   623 586 603 572 593 569 577 599 574   610 570   575    
CCSD         593                        
CCSD(T)=FULL         594                        
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 514 604 530 610 518 530
density functional B3LYP 539 590 552 596 540 547
Moller Plesset perturbation MP2 588 565 592 568 438 585
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.