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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
beryllium monohydride BeH BeH2+ Beryllium dihydride cation

Bonding changes

Bond type H-Be changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 576
G3 575
G3B3 566
G4 568
CBS-Q 575

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 609 551 551 558 566 571 568 570 575 577 565 575 572 577 578 574 577 578 577
ROHF   552 552 559 567 572 563 571 576   543 575 573 578 578 575 578 578  
density functional LSDA                                      
BLYP 649 590 590 601 610 612 607 603 607 614   610 605 609   613      
B1B95 638 580 580 590 597 597 597 591 597 603   598 595 598   594 598    
B3LYP 638 581 581 591 599 602 598 593 598 604 599 600 595 599 600 595 599 600  
B3LYPultrafine   581     599 602 598 593       600 595 599   595 599    
B3PW91 636 579 579 588 584 599 596 593 597 602   598 594 598   594      
mPW1PW91 633 577 576 585 595 598 594 591 594 599   595 591 596   591 596    
M06-2X 628 574 574 583 588 590 586 581 585 591   589 583 586   582 586    
PBEPBE 642 581 581 591 599 601 596 593 597 603 598 599 594 599   594 599    
PBEPBEultrafine   581     599 601 596 593       599 594 599   594 599    
PBE1PBE 631 573 573 582 590 590 589 587 591 596   592 588 592   588 592    
HSEh1PBE 632 573 573 582 591 594 577 587 591 596   592 588 592   588 593    
TPSSh   592 592 600 609 612 608 606   614   613 608 612   608 612    
wB97X-D     586   604   603   604     604 600 605     605    
B97D3   614     631   629   631   632 634   633     632    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 612 553 553 560 568 571 567 569 572 574   574 569 571 573 570 572 573  
MP2=FULL 612 553 553 560 568 571 568 569 572 574   574 569 573 575 570 575 575  
ROMP2 611 552 552 560 562 570 566 569 571 574   573 569 572   569      
MP3         572   574         571 569 574          
MP3=FULL         572   570         571 569 577          
MP4   552     574       571     573 571 577   571 577    
MP4=FULL   552     574       573       571 579   572 581    
B2PLYP 626 568 568 578 588 591 587 582 587 593   589 585 589   584 589    
B2PLYP=FULL 626 568 568 578 588 591 587 582 587 593   589 585 589   584 589    
Configuration interaction CID   553 553 561 575     570                      
CISD   545 557 565 578     574                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   557   565 578 579 576 574 577 583   578 576 580   575 580    
QCISD(T)         578     573       577 575 580   575 580    
QCISD(T)=FULL         578   576           576 581 583 576 583 583  
QCISD(TQ)=FULL         578   576           576   583 576 583    
Coupled Cluster CCD   553 553 561 575 576 572 570 573 580   573 572 577   571 577    
CCSD         578 579 576 574       577 576 580 581 575 580 581  
CCSD=FULL         578             577 576 581 583 576 583 583  
CCSD(T)         578 579 575 573     578 577 575 580 581 575 580 581  
CCSD(T)=FULL         578             577 576 581 583 576 583 583  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 555 563 556 565 556 617     576
density functional B3LYP 582 593 581 591 580 647     598
PBEPBE                 597
Moller Plesset perturbation MP2 556 563 557 565 558 621     569
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.