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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 +2
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 852 710 710 703   730 720 720 725 737 723 721 727 726 724 726
density functional LSDA 828 693 693 695 718 725 710 698   727 702 712 706   709 705
SVWN   693     718 725 710 698   727   712 706   709 705
BLYP 830 717 717 712 727 731 712 707 711 732 705 712 710   708 708
B1B95 826 710 710 707 732 708 724 719 723 740 722 724 727   725 726
B3LYP 828 711 711 707 725 729 714 709 713 731 708 713 712   711 712
B3LYPultrafine   711     725 729 714 709     708 713 712   711 712
B3PW91 830 714 714 713 734 738 727 721 725 741 722 725 726   726 726
mPW1PW91 830 717 714 712 737 742 730 725 726 742 723 729 730   727 727
M06-2X 824 699 -982 697 720 725 714 709 714 728 710 714 713   714 713
PBEPBE 831 715 715 712 732 736 721 716 720 739 716 721 720   719 719
PBEPBEultrafine   715     732 736 721 716     716 721 720   719 719
PBE1PBE 831 711 711 709 732 708 725 720 725 740 721 725 726   725 725
HSEh1PBE 831 710 710 708 731 736 514 719 723 739 719 723 724   723 723
TPSSh         744   736     751     736      
wB97X-D     716   737   729   727   725 711 730     729
B97D3   730     741   526   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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 840 699 699 690 713 727 498 705 716 725 711 712     707 710
MP2=FULL 840 699 699 690 713 727 712 705 716 729 711 712 713   708 713
MP3         715   716       716 714 716      
MP3=FULL         715                      
MP4   701     712       717   712 713 713   709 711
MP4=FULL   701     712       717     713     709  
B2PLYP         719         728     711     710
B2PLYP=FULLultrafine         723                      
Configuration interaction CID   702 702 694 718     713                
CISD   702 702 694 718     712                
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   695 695 686 710 723 711 705 716 724 712 711 714   708 712
QCISD(T)         710     704     711 711     707 710
Coupled Cluster CCD   695 695 686 712 725 713 707 717 725 714 712 715   709 713
CCSD         711         724 712 711 714   708  
CCSD=FULL                             709  
CCSD(T)         710 723 710 704 715 723 711 711 712   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) 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 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.