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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Carbon atom C CH+ Methylidyne cation

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 611
G3 610
G3B3 612
G4 613
CBS-Q 606

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 944 737 737 752 787 793 779 780 785 795     783 782 784 783 777 782 783 549
density functional LSDA 955 738 738 749 766 769 745 747 751 769       753 747   742     570
BLYP 955 759 759 768 787 791 764 768 771 790       770 767         599
B1B95 947 753 753 766 787 791 771 774 778 792       776 775 774 767 772 773 597
B3LYP 947 752 752 762 785 789 766 768 772 789   767 768 771 770 769 760 767 767 597
B3LYPultrafine         785                         767    
B3PW91 954 754 754 768 790 794 775 777 781 795       780 779         592
mPW1PW91 952 754 754 767 790 794 775 778 782 796       780 779         590
M06-2X     750   786                              
PBEPBE 965 761 761 771 789 793 769 773 777 793     771 776 773 771     769 589
HSEh1PBE         770                              
TPSSh         795   781     801         785          
wB97X-D     750   790   775   781     777   775 780     777    
B97D3   770     802   783   790   783       787     783    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 974 757 757 769 788 807 791 775 792 794   793 782 790 783 780 781 780 778 596
MP2=FULL 974 757 757 769 788 807 791 775 792 795       790 788 781 781   780 601
MP3         789                              
MP3=FULL         789   793                          
MP4   766     790       795           765          
Configuration interaction CID   763 763 775 782     769                        
CISD   765 765 777 783     770                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   760 760 773 774 794 781 762 780 776       776 769         620
QCISD(T)         770                 771 761   761 758   621
Coupled Cluster CCD   759 759 771 773 793 780 761 779 775       775 768   765 765   620
CCSD(T)         770                 771 761 758 761 758 757 621
CCSD(T)=FULL         769                     759     759  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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         730 767 740 778 734 735
density functional B3LYP         732 757 741 767 735 738
Moller Plesset perturbation MP2         747 768 757 778 749 750
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.