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
Formyl radical HCO H2CO+ formaldehyde cation

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 589
G3 591
G4 600
CBS-Q 586

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 902 692 692 691 684 690 680 680 685 690 682 687 684 678 681 684
density functional LSDA 804 626 626 620 618 622 604 606 611 624   619 610 603   610
SVWN   626     618   604       606          
BLYP 820 653 653 647 646 650 628 633 638 651   643 635     635
B1B95 816 646 646 644 648 646 630 629 638 647   642 644 636   644
B3LYP 826 650 650 646 644 648 630 633 638 650 631 643 636 627 631 636
B3LYPultrafine         644                   631  
B3PW91 826 649 649 648 645 650 636 637 642 652   647 641     641
mPW1PW91 829 652 649 649 648 653 638 640 643 653   650 644     644
M06-2X     629   629                      
PBEPBE 820 649     643 648 629 633 638 650   643 635     635
PBE1PBE         643                      
HSEh1PBE   647     643   633           638      
TPSSh         653   643     659     648      
wB97X-D     650   646       643       645   641  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   619 619 608 588 604   584 597 595 593 601 587 578 578 587
MP2=FULL   619     589 605 588 584 598     602        
MP3         630   647                  
MP3=FULL         630   633                  
MP4         614                      
B2PLYP         629               624      
Configuration interaction CID         636     632                
CISD         642                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   657     642 657 642 638 651     654 643     643
QCISD(T)         638                      
Coupled Cluster CCD         628     625                
CCSD(T)         638             651 635 629 627 635
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 693 686 692 682 690 690
density functional B3LYP 640 640 639 636 638 638
Moller Plesset perturbation MP2 607 584 601 582 599 598
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.