Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
Methanethiol |
CH3SH |
→ |
CH3SH2+ |
protonated methylsulfide |
Bonding changes |
Bond type H-S changed by +1
|
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite |
G2 |
740 |
G3 |
738 |
G3B3 |
741 |
G4 |
744 |
CBS-Q |
735 |
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 |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pV(D+d)Z |
cc-pV(T+d)Z |
aug-cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
daug-cc-pVTZ |
hartree fock |
HF |
958 |
699 |
751 |
707 |
759 |
769 |
768 |
762 |
774 |
779 |
|
775 |
773 |
781 |
772 |
780 |
779 |
785 |
784 |
774 |
784 |
780 |
density functional |
LSDA |
|
|
|
|
743 |
749 |
743 |
737 |
744 |
757 |
|
745 |
751 |
750 |
744 |
750 |
756 |
754 |
753 |
750 |
754 |
|
BLYP |
975 |
732 |
765 |
734 |
768 |
774 |
766 |
759 |
767 |
782 |
|
769 |
774 |
774 |
765 |
772 |
779 |
777 |
775 |
774 |
777 |
|
B1B95 |
953 |
|
756 |
723 |
763 |
763 |
766 |
760 |
768 |
777 |
|
770 |
770 |
775 |
767 |
773 |
775 |
778 |
777 |
771 |
778 |
|
B3LYP |
964 |
722 |
760 |
725 |
764 |
771 |
765 |
758 |
767 |
779 |
|
768 |
772 |
774 |
765 |
772 |
777 |
777 |
776 |
772 |
777 |
|
B3LYPultrafine |
|
722 |
|
|
764 |
771 |
765 |
758 |
|
|
|
768 |
772 |
774 |
765 |
772 |
777 |
777 |
776 |
772 |
777 |
|
B3PW91 |
963 |
721 |
760 |
727 |
766 |
773 |
770 |
764 |
773 |
781 |
|
774 |
774 |
779 |
772 |
778 |
779 |
782 |
781 |
774 |
782 |
|
mPW1PW91 |
961 |
718 |
758 |
724 |
765 |
771 |
768 |
763 |
771 |
781 |
|
773 |
773 |
778 |
770 |
777 |
778 |
781 |
780 |
773 |
781 |
|
M06-2X |
945 |
|
743 |
|
749 |
756 |
752 |
747 |
755 |
764 |
|
756 |
758 |
761 |
|
760 |
764 |
764 |
763 |
760 |
764 |
|
PBEPBE |
973 |
726 |
760 |
729 |
764 |
771 |
765 |
758 |
766 |
779 |
|
769 |
772 |
774 |
766 |
772 |
777 |
777 |
775 |
772 |
777 |
|
PBEPBEultrafine |
|
726 |
|
|
764 |
771 |
765 |
759 |
|
|
|
769 |
772 |
774 |
766 |
772 |
777 |
777 |
775 |
772 |
777 |
|
PBE1PBE |
962 |
|
755 |
721 |
761 |
761 |
765 |
759 |
768 |
777 |
|
769 |
770 |
775 |
767 |
774 |
776 |
778 |
777 |
771 |
778 |
|
HSEh1PBE |
962 |
715 |
755 |
721 |
761 |
768 |
765 |
759 |
768 |
777 |
|
769 |
770 |
774 |
767 |
773 |
776 |
778 |
777 |
771 |
778 |
|
TPSSh |
965 |
724 |
763 |
730 |
770 |
776 |
773 |
768 |
776 |
785 |
|
778 |
779 |
783 |
776 |
782 |
784 |
786 |
785 |
779 |
786 |
|
wB97X-D |
960 |
718 |
759 |
726 |
766 |
772 |
769 |
765 |
773 |
781 |
|
773 |
772 |
779 |
770 |
779 |
778 |
783 |
782 |
773 |
783 |
|
B97D3 |
974 |
743 |
778 |
748 |
783 |
789 |
783 |
777 |
785 |
797 |
792 |
787 |
789 |
792 |
784 |
790 |
794 |
795 |
793 |
789 |
795 |
|
| |
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 |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pV(D+d)Z |
cc-pV(T+d)Z |
aug-cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
daug-cc-pVTZ |
Moller Plesset perturbation |
MP2 |
992 |
711 |
752 |
713 |
753 |
773 |
770 |
752 |
776 |
765 |
|
774 |
771 |
767 |
759 |
763 |
776 |
770 |
766 |
772 |
769 |
|
MP2=FULL |
993 |
711 |
752 |
714 |
753 |
774 |
771 |
752 |
777 |
766 |
|
775 |
772 |
771 |
761 |
768 |
777 |
773 |
770 |
772 |
769 |
|
MP3 |
|
|
|
|
760 |
|
785 |
|
|
|
|
782 |
779 |
774 |
|
|
784 |
776 |
772 |
780 |
776 |
|
MP3=FULL |
|
718 |
758 |
721 |
760 |
781 |
778 |
760 |
786 |
772 |
|
783 |
780 |
778 |
769 |
776 |
786 |
780 |
778 |
781 |
776 |
|
MP4 |
|
721 |
|
|
761 |
|
|
|
786 |
|
|
783 |
781 |
772 |
767 |
768 |
786 |
775 |
770 |
781 |
775 |
|
MP4=FULL |
|
721 |
|
|
761 |
|
|
|
786 |
|
|
|
782 |
777 |
769 |
774 |
787 |
779 |
|
782 |
775 |
|
B2PLYP |
971 |
715 |
756 |
719 |
759 |
770 |
766 |
756 |
769 |
773 |
|
769 |
770 |
770 |
762 |
768 |
776 |
774 |
771 |
771 |
773 |
|
B2PLYP=FULL |
971 |
715 |
756 |
719 |
759 |
770 |
766 |
755 |
769 |
773 |
|
770 |
771 |
772 |
762 |
770 |
776 |
774 |
773 |
771 |
773 |
|
B2PLYP=FULLultrafine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
776 |
774 |
772 |
771 |
773 |
|
Configuration interaction |
CID |
|
717 |
758 |
721 |
762 |
|
|
762 |
|
|
|
|
|
|
|
|
785 |
781 |
|
781 |
781 |
|
CISD |
|
718 |
758 |
722 |
762 |
|
|
763 |
|
|
|
|
|
|
|
|
785 |
782 |
779 |
781 |
781 |
|
| |
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 |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pV(D+d)Z |
cc-pV(T+d)Z |
aug-cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
daug-cc-pVTZ |
Quadratic configuration interaction |
QCISD |
|
722 |
759 |
725 |
763 |
782 |
779 |
763 |
787 |
773 |
|
784 |
781 |
776 |
770 |
773 |
786 |
779 |
775 |
782 |
779 |
|
QCISD(T) |
|
|
|
|
763 |
|
|
763 |
|
|
|
784 |
782 |
774 |
769 |
770 |
787 |
777 |
772 |
783 |
776 |
|
QCISD(T)=FULL |
|
|
|
|
763 |
|
780 |
|
|
|
|
|
784 |
778 |
771 |
776 |
789 |
781 |
778 |
784 |
777 |
|
Coupled Cluster |
CCD |
|
721 |
759 |
724 |
762 |
781 |
779 |
762 |
787 |
773 |
|
784 |
781 |
776 |
769 |
772 |
786 |
778 |
775 |
781 |
778 |
|
CCSD |
|
|
|
|
763 |
|
|
|
|
773 |
|
784 |
781 |
776 |
770 |
773 |
786 |
779 |
775 |
782 |
779 |
|
CCSD=FULL |
|
|
|
|
763 |
|
|
|
|
775 |
|
785 |
783 |
780 |
773 |
779 |
788 |
783 |
781 |
783 |
779 |
|
CCSD(T) |
|
|
|
|
763 |
782 |
779 |
763 |
787 |
772 |
|
784 |
782 |
774 |
769 |
770 |
787 |
777 |
772 |
783 |
776 |
|
CCSD(T)=FULL |
|
|
|
|
763 |
|
|
|
|
|
|
786 |
784 |
778 |
771 |
776 |
789 |
781 |
778 |
784 |
777 |
|
| |
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 |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pV(D+d)Z |
cc-pV(T+d)Z |
aug-cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
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 |
709 |
765 |
716 |
767 |
703 |
707 |
|
|
785 |
density functional |
B3LYP |
724 |
767 |
728 |
767 |
720 |
724 |
|
|
777 |
PBEPBE |
|
|
|
|
|
|
|
|
777 |
wB97X-D |
728 |
773 |
733 |
774 |
720 |
722 |
|
|
|
Moller Plesset perturbation |
MP2 |
716 |
756 |
721 |
755 |
716 |
716 |
|
|
770 |
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.