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.