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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Cyclopropane C3H6 C3H7+ Isopropyl 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 489
G3 487
G3B3 502
G4 717
CBS-Q 713

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
hartree fock HF 843 774 774 762   768 763 764 769 776 769 765 772 772 769 772
density functional LSDA 813 726 726 721 727 734 721 712   735 716 723 718   718 718
SVWN   726     727 734 721 712   735   723 718   718 718
BLYP 848 781 781 772 772 776 760 757 759 777 756 760 759   753 758
B1B95 818 751 751 742 748 725 742 740 744 756 744 743 746   743 746
B3LYP 836 769 769 760 762 766 754 751 754 769 752 753 754   750 754
B3LYPultrafine   769     762 766 754 751     752 753 754   750 754
B3PW91 827 759 759 752 755 760 750 747 751 763 750 750 752   750 752
mPW1PW91 824 759 755 749 755 761 751 749 749 761 748 751 754   748 750
M06-2X 814 742 -966 733 736 742 732 730 734 743 733 732 734   731 734
PBEPBE 833 760 760 753 755 760 747 744 747 762 745 747 747   743 747
PBEPBEultrafine   760     755 760 747 744     745 747 747   744 747
PBE1PBE 822 751 751 744 747 724 743 741 745 756 744 744 746   744 746
HSEh1PBE 823 751 751 745 748 753 529 741 745 756 744 744 746   743 746
TPSSh         765   759     772     761      
wB97X-D     760   760   755   756   755 737 758     759
B97D3   791     778   561   772             771
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
Moller Plesset perturbation MP2 868 765 765 750 738 751 518 731 741 747 741 741     737 737
MP2=FULL 868 765 765 749 737 750 738 730 740 747 740 741 738   737 738
MP3         744   747       751 749 748      
MP3=FULL         744   747                  
MP4   773     747       751   751 752 748   747 746
MP4=FULL   773     746       749     751     747  
B2PLYP         753                      
B2PLYP=FULLultrafine         759                      
Configuration interaction CID   767 767 752 746     743                
CISD   547 768 754 747     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
Quadratic configuration interaction QCISD   769 769 754 745 757 748 741 751 756 752 750 750   748 749
QCISD(T)         747     741     752 752     748 748
Coupled Cluster CCD   767 767 751 744 756 746 740 749 755 751 748 749   746 748
CCSD         745         756 751 750 750   747  
CCSD=FULL                             747  
CCSD(T)         746 759 748 741 751 757 751 752 749   748 747
CCSD(T)=FULL         746           751 751 749   747  
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

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 767 770 764 769 762 762
density functional B3LYP 768 771 762 765 760 760
Moller Plesset perturbation MP2 750 741 745 739 746 746
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.