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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 609 551 551 558 566 571 568 570 575 577 565 575 576 572 577 578 574 577 578
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 638 581 581 591 599 602 598 593 598 604 599 600 598 595 599 600 595 599 600
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 633 577 576 585 595 597 594 591 594 599   595   591 596   591 596  
M06-2X 628 574 574 583 588 590 586 581 585 591   589   583 586   582 586  
PBEPBE 642 581 581 591 599 601 596 593 597 603 598 599 597 594 599   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 632 573 573 582 591 593 577 587 591 596   592   588 592   588 592  
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       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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 612 553 553 560 568 571 567 569 572 574   574 569 569 571 573 570 572 573
MP2=FULL 612 553 553 560 568 571 567 569 571 574   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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   557   565 578 579 576 574 577 583   577   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 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         555 563 556 565 556 617
density functional B3LYP         582 593 581 591 580 647
Moller Plesset perturbation MP2         556 563 557 565 558 621
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.