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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 573
G3 573
G3B3 531
G4  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF         568 577 573 571 579 583   579 585 578 581 582 579 581 582
ROHF         571 580 561 574           581 585        
density functional LSDA   558 558 578 586 592 583 578 586 597       587 586   586    
BLYP   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   599 600 599 600   597 600 600
B3LYPultrafine         599                   600     600  
B3PW91   566 566 586 596 603 597 594 602 608       601 602        
mPW1PW91   565 564 584 595 603 596 593 600 606       600 602   599    
M06-2X     564   587                            
PBEPBE   574     600 608 598 595 602 612     603 602 602        
PBEPBEultrafine         600                            
PBE1PBE         592                            
HSEh1PBE   563     592                   598        
TPSSh         604   605     616         611        
wB97X-D     565   597   598   603     601   598 604     603  
B97D3   587     615   614   619   618       618     618  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   546 546 563 575 585 540 573 583 587   584 584 581 583   581 583  
MP2=FULL   546     575 585 580 573 583         581     582    
MP3         578                            
MP3=FULL         578   582                        
MP4   550     580                   586        
Configuration interaction CID         580     577                      
CISD   514     581                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF                    
density functional B3LYP         592 599 584 591 584 586
Moller Plesset perturbation MP2           583   574    
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.