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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
Bond type C-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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 843     762 826 768 763 764 769 776 832 769 771 765 772 772 769 772
density functional LSDA                     752 716           718
BLYP 848     772 772 776 760 757 759 777 810 756     759   753 758
B1B95 818 751 751 742 748 725 742 740 744 756 781 744   743 746   743 746
B3LYP 836     760 762 766 754 751 754 769 804 752 753 753 754   750 754
B3LYPultrafine         762 766 754 751     804 752   753 754   750 754
B3PW91 827 759 759 752 755 760 750 747 751 763 794 750   750 752   750 752
mPW1PW91 824 759 755 749 755 761 751 749 749 761 791 748   751 754   748 750
M06-2X 814   742 733 736 742 732 730 734 743 764 733   732 734   731 734
PBEPBE 833 760 760 753 755 760 747 744 747 762 789 745 746 747 747   743 747
PBEPBEultrafine   760     755 760 747 744     789 745   747 747   744 747
PBE1PBE 822 751 751 744 747 724 743 741 745 756 785 744   744 746   744 746
HSEh1PBE 823 751 751 745 748 753 529 741 745 756 786 744   744 746   743 746
TPSSh         765   759     772         761      
wB97X-D         760   755   756     755   737 758     759
B97D3         778   770   772   820       771     771
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
Moller Plesset perturbation MP2 868 765 765 750 738 751 518 731 741 747 755 741 737 741 760   737 737
MP2=FULL 868 765 765 749 737 750 738 730 740 747 753 740   741 738   737 738
MP3         744   747       777 751   749 748      
MP3=FULL         744   747                      
MP4         747       751   773 751   752 748   747 746
MP4=FULL         746       749   771     751 755   747 755
B2PLYP         753                          
B2PLYP=FULLultrafine         759                          
Configuration interaction CID   767 767 752 746     743     790              
CISD   547 768 754 747     744     791              
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
Quadratic configuration interaction QCISD   769 769 754 745 757 748 741 751 756 784 752   750 750   748 749
QCISD(T)         747     741     777 752   752 757   748 748
Coupled Cluster CCD   767 767 751 744 756 746 740 749 755 779 751   748 749   746 748
CCSD         745         756 783 751   750 750   747  
CCSD=FULL         786         791 781 789   793 570   747  
CCSD(T)         746 759 748 741 751 757 777 751   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.