return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 725
G3 720
G3B3 723
G4 724
CBS-Q 729

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 1053 726 759 733 765 771 770 765 773 773 771 764 771 774 764 772 774
ROHF   727 764 731 770 776 775 770 769     770 779 769 759 767 769
density functional LSDA 1004 698 713 703 718 721 719 717 722 723   716 721   715 721  
SVWN   698     709   719       720            
BLYP 1029 729 746 732 750 754 751 748 754 756   748 753        
B1B95 1027 914 747 731 751 755 753 745 755 757   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 728 747 734 753 757 756 752 759 759   752 758        
mPW1PW91 1026 729 747 732 754 758 757 753 758 759   753 759        
M06-2X     753   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   760 758 761     761  
B97D3   742     767       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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 417 615 653 624 612 609 617 602 574   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   729 742 745 746     746                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   740 -2914 744 745 762 760 745 767 748   747 749        
QCISD(T)         733             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) 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 726 760 734 763 733 733
density functional B3LYP 725 748 733 753 732 733
Moller Plesset perturbation MP2 736 741 743 742 745 744
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.