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
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 561
G3 561
G3B3 562
G4 564
CBS-Q 600

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 609 551 551 558 566 571 568 570 575 577 575 572 577 578 574 577 578
ROHF   552 552 559 567 572 563 571 576   575 573 578 578 575 578 578
density functional LSDA 621 556 556 567 578 580 576 572 576 583 580 576 577   576 577  
SVWN   556     578 580 576 572 576 583   576 577   576 577  
BLYP 647 589 589 600 612 614 609 603 607 617 610 607 611        
B1B95 632 574 574 584 596 596 595 589 596 602 597 596 597   594 597  
B3LYP 633 576 576 586 599 602 597 591 597 604 600 596 599 599 596 599 599
B3LYPultrafine         599             597 599   596 599  
B3PW91 626 569 569 579   594 590 588 592 597 595 591 594        
mPW1PW91 623 567 565 575 589 592 588 586 589 594 591 588 590   588 590  
M06-2X 629 570 587 580 587 590 585 585 591 592 588 585 591   585 591  
PBEPBE 636 576 576 586 598 600 596 591 597 604 599 595 599   595 599  
PBEPBEultrafine         598             595 599   595 599  
PBE1PBE 623 563 563 573 586 586 584 582 586 592 589 585 588   585 588  
HSEh1PBE 624 564 564 574 587 589   583 587 593 590 586 589   586 589  
TPSSh                   612              
wB97X-D     568   591       592       593     593  
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 612 553 553 560 568 570 567 569 572 574 574 569 572 572 570 572  
MP2=FULL 612 553 553 560 568 570 567 569 571 574 574 569 573 573 570 574  
ROMP2 611 552 552 560 567 569 566 569 571 573 573 569 572   569    
MP3         569   571                    
MP4   552     569       571   573 568 571   568 571  
MP4=FULL   552     569       570     568 572   568 573  
Configuration interaction CID   551 551 559 569     569                  
CISD     553 562 574     571                  
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   562 574 573 570 572 573 576 575 572 573   571    
QCISD(T)         575           575 571 573   571 573  
Coupled Cluster CCD   551 551 559 569 570 567 569 571 573 573 569 571   568 571  
CCSD         574           575 572 573   571 573 573
CCSD=FULL         574           576 572 574 574 571 576 575
CCSD(T)         575           575 571 573 573 571 573 573
CCSD(T)=FULL         575           576 572 574 574 571 576  
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 555 563 556 565 556 617
density functional B3LYP 577 592 577 589 579 646
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.