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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Propene CH2CHCH3 C3H7+ Isopropyl cation

Bonding changes

Bond type C-C changed by +1
Bond type H-C changed by +1
Bond type C=C lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 676
G3 673
G3B3 464
G4 677
CBS-Q 673

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 852     703 788 730 720 720 725 737 787 723 725 721 727 726 724 726
density functional LSDA                     740 702           705
BLYP 830     712 727 731 712 707 711 732 761 705     710   708 708
B1B95 826 710 710 707 732 708 724 719 723 740 762 722   724 727   725 726
B3LYP 828     707 725 729 714 709 713 731 762 708 711 713 712   711 712
B3LYPultrafine         725 729 714 709     762 708   713 712   711 712
B3PW91 830 714 714 713 734 738 727 721 725 741 769 722   725 726   726 726
mPW1PW91 830 717 714 712 737 742 730 725 726 742 768 723   729 730   727 727
M06-2X 824   699 697 720 725 714 709 714 728 744 710   714 713   714 713
PBEPBE 831 715 715 712 732 736 721 716 720 739 763 716 719 721 720   719 719
PBEPBEultrafine   715     732 736 721 716     763 716   721 720   719 719
PBE1PBE 831 711 711 709 732 708 725 720 725 740 765 721   725 726   725 725
HSEh1PBE 831 710 710 708 731 736 514 719 723 739 765 719   723 724   723 723
TPSSh         744   736     751         736      
wB97X-D         737   729   727     725   711 730     729
B97D3         741   731   731   779       731     729
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 840 699 699 690 713 727 498 705 716 725 729 711 711 712 734   707 710
MP2=FULL 840 699 699 690 713 727 712 705 716 729 729 711   712 713   708 713
MP3         715   716       745 716   714 716      
MP3=FULL         715                          
MP4         712       717   738 712   713 713   709 711
MP4=FULL         712       717   738     713 722   709 721
B2PLYP         719         728         711     710
B2PLYP=FULLultrafine         723                          
Configuration interaction CID   702 702 694 718     713     760              
CISD   702 702 694 718     712     760              
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   695 695 686 710 723 711 705 716 724 748 712   711 714   708 712
QCISD(T)         710     704     740 711   711 720   707 710
Coupled Cluster CCD   695 695 686 712 725 713 707 717 725 746 714   712 715   709 713
CCSD         711         724 748 712   711 714   708  
CCSD=FULL         753         764 748 751   755 753   709  
CCSD(T)         710 723 710 704 715 723 740 711   711 712   707 710
CCSD(T)=FULL         709             711   711 713   708  
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         715 736 707 725 701 701
density functional B3LYP         724 741 709 724 708 708
Moller Plesset perturbation MP2         701 724 692 712 687 688
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.