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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Silylidyne SiH SiH2+ silicon dihydride cation

Bonding changes

Bond type H-Si changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 724

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1053 726 759 733 765 771 770 765 773 773   771 764 771 774 764 772 774 772
ROHF   727 764 733 770 776 779 770 778       770 779 782 771 780 782  
density functional LSDA 1004 698 713 703 718 721 719 717 722 723     716 721   715 721    
BLYP 1029 729 746 732 750 754 751 748 754 756     748 753          
B1B95 1020   745 731 750 757 753 749 755 756     749 755   748      
B3LYP 1027 726 746 731 751 756 753 750 756 757   754 749 755 758 748 755 758  
B3LYPultrafine         751                       755    
B3PW91 1027 728 747 734 753 757 756 752 758 759     752 758          
mPW1PW91 1026 727 747 732 753 756 755 751 758 759     752 757          
M06-2X     750   753                            
PBEPBE 1026 723 739 728 744 748 745 742 748 749     743 748          
PBE1PBE         748                            
HSEh1PBE   722     748   750             752          
TPSSh         763   766     770       770          
wB97X-D     752   756   758   761     759 717 761     761    
B97D3   742     767   769   771   771 769   771     772    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1069 737 747 742 752 769 768 752 773 757   765 755 758   753 758    
MP2=FULL 1071 737 746 742 751 769 767 750 772 756     756 760     762    
ROMP2 1000   615 653 624 612 609 617 602 574     589 554   581      
MP3         747                            
MP3=FULL         746   763                        
MP4   740     733       768                    
B2PLYP         751                 754          
Configuration interaction CID   740 742 744 746     746                      
CISD   740 742 745 746     746                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   740 740 744 745 762 760 745 767 748     747 749          
QCISD(T)         745               746 747   742 746    
Coupled Cluster CCD   740 740 744 745 762 761 745 768 749     748 751   744 750    
CCSD         745                            
CCSD(T)                         746 747   742 746    
CCSD(T)=FULL         744                            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 726 760 734 763 733 733     774
density functional B3LYP 725 748 733 753 732 733     758
PBEPBE                 749
Moller Plesset perturbation MP2 736 741 743 742 745 744     761
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.