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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 589
G3 591
G3B3 564
G3MP2 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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   682 682 687 684 678 681 684
density functional 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   631 633 643 636 627 631 636
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     631   629                          
PBEPBE 820 649     643 648 629 633 638 650     632 643 635     635
PBE1PBE         643                          
HSEh1PBE   647     643   633               638      
TPSSh         653   643     659         648      
wB97X-D     650   646   636   643     640   636 645   641  
B97D3   658     656   644   652   645       650   646  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   619 619 608 588 604 552 584 597 595   593 583 601 587 578 578 587
MP2=FULL 873 619     589 605 588 584 598         602        
MP3         630   647                      
MP3=FULL         630   633                      
MP4         614                          
B2PLYP         629   620               624      
B2PLYP=FULL   638     629   620                      
Configuration interaction CID         636     632                    
CISD   625     642                          
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 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                                    
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.