National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Cyclopropane C3H6 C3H7+ cyclopropane, protonated

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 717

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 843     762 762 768 763 764 769 776 769 765 772 772 769 772 772
density functional LSDA                     716         718  
BLYP 848     772 772 776 760 757 759 777 756   759   753 758  
B1B95 816 752 752 745 748 748 743 742 745 756 744 743 746   742 746  
B3LYP 836     760 762 766 754 751 754 769 752 753 754 754 750 754 754
B3LYPultrafine         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 824 756 756 749 752 757 748 746 749 761 748 748 751   748 750  
M06-2X 814     734 737 742 733 731 734 744 734 733 735   733 735  
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 822 751 751 744 747 747 743 741 745 756 744 744 746   744 746  
HSEh1PBE 823 751 751 745 748 753 743 741 745 756 744 744 746   743 746  
TPSSh 832 770 770 762 765 769 759 758 761 772 759 759 761 761 759 761  
wB97X-D 831     755 760 764 755 752 755 768 755 754 758 758 755 758 758
B97D3 850     781 778 782 770 769 772 785 770 770 772 771 767 771 770
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 868 765 765 750 738 751 739 731 741 747 741 741 738 736 737 737 735
MP2=FULL 868 765 765 749 737 750 738 730 740 747 740 741 738 735 737 738 734
MP3         744   747       751 749 748        
MP3=FULL         744   747                    
MP4         747       751   751 752 748   747 746  
MP4=FULL         746       749     751     747    
B2PLYP 845 767 767 756 753 760 748 745 750 761 748 749 749   746 749  
B2PLYP=FULL 845 767 767 756 753 760 748 744 750 761 748 749 749   746 749  
Configuration interaction CID   767 767 752 746     743                  
CISD     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 aug-cc-pVQZ
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)         746 759 748 741 751 757 752 752 749   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 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 767 770 764 769 762 762      
density functional B3LYP 768 772 762 765 760 760      
wB97X-D 764 770 760 765 757 757      
Moller Plesset perturbation MP2 750 741 745 739 746 747      
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.