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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Phosphino radical PH2 PH3+ Phosphine cation

Bonding changes

Bond type H-P changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 633
G3 628
G3B3 635
G4 671
CBS-Q 671

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
hartree fock HF   667 699 682 710 718 717 712   722   720 725 714 722 713  
ROHF   667 704   715 723 722 716           719 729    
density functional LSDA 909     667 672     669                  
BLYP   677 691 685 696 702 697 690           697 699    
B3LYP   675 691 684 698 704 701 694   704   701 704 699 702 694  
B3LYPultrafine                                 702
B3PW91   678 691 690 701 707 705 701   708       703 707    
mPW1PW91   679     703 709 707 702           705 709    
M06-2X     689   694                        
PBEPBE                         699        
PBE1PBE         697                        
HSEh1PBE   674     697   701               702    
TPSSh         708   712     715         715    
wB97X-D     693   704   708   711     709   708 710   710
B97D3   692     715   718   719   719       719   718
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
Moller Plesset perturbation MP2   683 695 693 702 719 680 702   704   716 708 707 705 698  
MP2=FULL   683     702 719 718 701           708      
MP3                                  
MP3=FULL         701   718                    
MP4   689     701                   702    
B2PLYP         699                   702    
Configuration interaction CID         703     703                  
CISD   657     702                        
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
Quadratic configuration interaction QCISD   690     701 719 717 702 724         708 705    
QCISD(T)         701                 708 702    
Coupled Cluster CCD   691     702 719 718 702           708 706    
CCSD         702                        
CCSD(T)                           708 702    
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

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         684 710 683 707 678 678
density functional B3LYP         680 694 679 691 679 683
Moller Plesset perturbation MP2         695 693 694 689 695 693
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.