Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
chlorofluoromethylene |
CFCl |
→ |
CHFCl+ |
Chlorofluoromethyl cation |
Bonding changes |
Bond type H-C gained 1
|
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite |
G2 |
773 |
G3 |
774 |
G3B3 |
778 |
G4 |
778 |
CBS-Q |
771 |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-cc-pVTZ |
hartree fock |
HF |
870 |
718 |
774 |
740 |
804 |
810 |
799 |
801 |
807 |
821 |
816 |
801 |
803 |
816 |
817 |
799 |
814 |
816 |
814 |
density functional |
BLYP |
901 |
760 |
806 |
773 |
817 |
821 |
795 |
802 |
806 |
824 |
808 |
800 |
809 |
811 |
|
790 |
805 |
|
|
B1B95 |
886 |
|
804 |
773 |
820 |
820 |
807 |
811 |
815 |
828 |
819 |
810 |
812 |
820 |
|
802 |
817 |
|
|
B3LYP |
894 |
757 |
805 |
772 |
818 |
822 |
801 |
806 |
810 |
827 |
814 |
805 |
811 |
816 |
816 |
796 |
812 |
814 |
|
B3LYPultrafine |
|
757 |
|
|
818 |
822 |
801 |
806 |
|
|
814 |
805 |
811 |
816 |
|
796 |
812 |
|
|
B3PW91 |
896 |
760 |
808 |
778 |
824 |
828 |
812 |
816 |
820 |
834 |
825 |
816 |
817 |
826 |
|
808 |
823 |
|
|
mPW1PW91 |
894 |
759 |
808 |
777 |
824 |
828 |
811 |
816 |
820 |
834 |
825 |
815 |
817 |
826 |
|
808 |
822 |
|
|
M06-2X |
881 |
739 |
789 |
757 |
802 |
806 |
789 |
793 |
797 |
813 |
|
793 |
797 |
803 |
|
787 |
799 |
|
|
PBEPBE |
907 |
763 |
809 |
778 |
822 |
826 |
804 |
810 |
814 |
830 |
815 |
809 |
815 |
819 |
|
800 |
813 |
|
|
PBEPBEultrafine |
|
763 |
|
|
822 |
826 |
804 |
810 |
|
|
815 |
809 |
815 |
819 |
|
800 |
813 |
|
|
PBE1PBE |
898 |
|
807 |
775 |
822 |
822 |
809 |
813 |
818 |
832 |
822 |
813 |
816 |
823 |
|
806 |
819 |
|
|
HSEh1PBE |
897 |
758 |
807 |
775 |
822 |
826 |
809 |
813 |
818 |
831 |
821 |
812 |
815 |
823 |
|
805 |
819 |
|
|
TPSSh |
896 |
754 |
803 |
775 |
823 |
827 |
811 |
815 |
819 |
834 |
824 |
814 |
818 |
825 |
825 |
808 |
821 |
823 |
|
wB97X-D |
894 |
759 |
805 |
775 |
821 |
825 |
809 |
813 |
818 |
831 |
824 |
814 |
814 |
825 |
826 |
805 |
822 |
824 |
|
B97D3 |
890 |
762 |
811 |
780 |
830 |
834 |
814 |
819 |
823 |
839 |
827 |
819 |
823 |
830 |
829 |
810 |
825 |
827 |
|
| |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-cc-pVTZ |
Moller Plesset perturbation |
MP2 |
945 |
760 |
809 |
772 |
822 |
841 |
821 |
818 |
836 |
830 |
820 |
825 |
827 |
827 |
822 |
804 |
818 |
818 |
|
MP2=FULL |
945 |
760 |
809 |
773 |
824 |
843 |
823 |
819 |
838 |
836 |
824 |
826 |
829 |
835 |
826 |
807 |
828 |
823 |
|
MP3 |
|
|
|
|
812 |
|
815 |
|
|
|
815 |
818 |
820 |
820 |
|
|
|
|
|
MP3=FULL |
|
752 |
802 |
765 |
814 |
834 |
817 |
811 |
830 |
829 |
819 |
820 |
821 |
830 |
|
801 |
824 |
|
|
MP4 |
|
751 |
|
|
817 |
|
|
|
832 |
|
814 |
821 |
823 |
821 |
|
798 |
811 |
|
|
MP4=FULL |
|
752 |
|
|
819 |
|
|
|
834 |
|
818 |
|
825 |
831 |
|
|
823 |
|
|
B2PLYP |
909 |
756 |
805 |
770 |
819 |
827 |
807 |
809 |
818 |
826 |
814 |
811 |
815 |
818 |
|
797 |
812 |
|
|
B2PLYP=FULL |
910 |
756 |
805 |
770 |
819 |
828 |
807 |
810 |
819 |
828 |
815 |
811 |
815 |
821 |
|
798 |
815 |
|
|
B2PLYP=FULLultrafine |
910 |
756 |
805 |
770 |
|
828 |
807 |
810 |
819 |
828 |
815 |
811 |
|
|
|
798 |
|
|
|
Configuration interaction |
CID |
|
747 |
799 |
761 |
813 |
|
|
811 |
|
|
823 |
|
|
|
|
|
|
|
|
CISD |
|
750 |
800 |
764 |
814 |
|
|
812 |
|
|
823 |
|
|
|
|
|
|
|
|
| |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-cc-pVTZ |
Quadratic configuration interaction |
QCISD |
|
752 |
801 |
765 |
812 |
832 |
813 |
809 |
828 |
822 |
814 |
817 |
819 |
819 |
|
797 |
811 |
|
|
QCISD(T) |
|
|
|
|
813 |
|
|
809 |
|
|
810 |
817 |
819 |
817 |
|
795 |
807 |
|
|
QCISD(T)=FULL |
|
|
|
|
815 |
|
815 |
|
|
|
815 |
|
821 |
827 |
816 |
797 |
819 |
|
|
Coupled Cluster |
CCD |
|
746 |
798 |
758 |
809 |
828 |
811 |
806 |
824 |
820 |
813 |
814 |
816 |
818 |
|
795 |
810 |
|
|
CCSD |
|
|
|
|
812 |
|
|
|
|
822 |
813 |
816 |
818 |
819 |
814 |
797 |
811 |
|
|
CCSD=FULL |
|
|
|
|
814 |
|
|
|
|
828 |
818 |
818 |
820 |
829 |
|
799 |
823 |
|
|
CCSD(T) |
|
|
|
|
813 |
832 |
813 |
809 |
828 |
820 |
810 |
817 |
819 |
817 |
811 |
795 |
807 |
807 |
|
CCSD(T)=FULL |
|
|
|
|
815 |
|
|
|
|
|
|
819 |
821 |
827 |
816 |
|
820 |
813 |
|
| |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
daug-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 |
cc-pVTZ-PP |
aug-cc-pVTZ-PP |
Def2TZVPP |
hartree fock |
HF |
726 |
790 |
729 |
792 |
724 |
730 |
|
|
818 |
density functional |
B3LYP |
741 |
791 |
745 |
793 |
754 |
759 |
|
|
817 |
PBEPBE |
|
|
|
|
|
|
|
|
819 |
wB97X-D |
756 |
805 |
759 |
807 |
757 |
762 |
|
|
|
Moller Plesset perturbation |
MP2 |
745 |
793 |
749 |
794 |
750 |
753 |
|
|
827 |
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.