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

Calculated Proton Affinity

Name Species   Species Name
boron dihydride BH2 BH3+ boron trihydride cation

Bonding changes

Bond type H-B changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 573
G3 573
G4 568
CBS-Q 572

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 658 540 540 558 568 577 573 571 579 583 579 578 581 582 579 581 582
ROHF   542 542   571 580 561 574       581 585        
density functional LSDA 691 558 558 578 586 592 583 578 586 597   587 586   586    
SVWN   558     586   583       585            
BLYP 695 581 581 600 607 614 603 597 604 617   604 604        
B1B95 683 569 569 589 597 593 597 587 601 609   601 600   599    
B3LYP 683 571 571 590 599 606 597 592 599 610 599 599 600   597 600 600
B3LYPultrafine         599               600     600  
B3PW91 682 566 566 586 596 603 597 594 602 608   601 602        
mPW1PW91 679 565 564 584 595 603 596 593 600 606   600 602   599    
M06-2X     587   587                        
PBEPBE 693 574     600 608 598 595 602 612   602 602        
PBEPBEultrafine         600                        
PBE1PBE         592                        
HSEh1PBE   563     592               598        
TPSSh         604   605     616     611        
wB97X-D     565   597       603       604     603  
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 674 546 546 563 575 585   573 583 587 584 581 583   581 583  
MP2=FULL 675 546     575 585 580 573 583     581     582    
MP3         578                        
MP3=FULL         578   582                    
MP4   550     580               586        
Configuration interaction CID         580     577                  
CISD         581                        
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   553 193   581 589 584 579 587     585 587        
QCISD(T)         581             585 587        
Coupled Cluster CCD   550     580 588 583 577       584 586        
CCSD         581             585 587        
CCSD(T)         581             585 587        
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 570 579 564 571 559 560
density functional B3LYP 592 599 584 591 584 586
Moller Plesset perturbation MP2 575 583 570 574 566 566
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.