Calculated Proton Affinity
Name |
Species |
|
Species |
Name |
Hydrogen sulfide |
H2S |
→ |
H3S+ |
Sulfonium cation |
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 |
669 |
G3 |
666 |
G3B3 |
670 |
G4 |
674 |
CBS-Q |
664 |
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 |
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 |
899 |
620 |
678 |
630 |
688 |
697 |
697 |
693 |
703 |
704 |
708 |
703 |
701 |
707 |
709 |
698 |
706 |
708 |
707 |
710 |
709 |
702 |
710 |
706 |
density functional |
LSDA |
914 |
995 |
671 |
643 |
677 |
682 |
679 |
675 |
680 |
686 |
|
681 |
686 |
682 |
|
677 |
681 |
|
690 |
685 |
684 |
685 |
685 |
|
BLYP |
921 |
659 |
695 |
663 |
699 |
705 |
699 |
694 |
700 |
709 |
704 |
702 |
707 |
704 |
|
695 |
702 |
|
711 |
707 |
704 |
707 |
707 |
|
B1B95 |
894 |
687 |
687 |
656 |
695 |
695 |
699 |
696 |
701 |
704 |
704 |
703 |
703 |
704 |
|
696 |
702 |
|
707 |
707 |
705 |
703 |
707 |
|
B3LYP |
911 |
649 |
690 |
654 |
695 |
701 |
698 |
693 |
699 |
706 |
704 |
701 |
704 |
703 |
704 |
695 |
701 |
703 |
709 |
706 |
704 |
704 |
706 |
|
B3LYPultrafine |
|
649 |
|
|
695 |
701 |
698 |
693 |
|
706 |
704 |
701 |
704 |
703 |
|
695 |
701 |
|
709 |
706 |
704 |
704 |
706 |
|
B3PW91 |
911 |
650 |
690 |
658 |
698 |
704 |
703 |
700 |
706 |
709 |
709 |
707 |
707 |
709 |
|
702 |
707 |
|
711 |
711 |
710 |
707 |
711 |
|
mPW1PW91 |
909 |
648 |
689 |
656 |
697 |
703 |
701 |
698 |
704 |
708 |
708 |
706 |
706 |
708 |
|
701 |
706 |
|
710 |
710 |
709 |
706 |
710 |
|
M06-2X |
895 |
632 |
678 |
639 |
683 |
689 |
687 |
685 |
691 |
693 |
|
691 |
693 |
692 |
|
686 |
691 |
|
697 |
695 |
694 |
693 |
695 |
|
PBEPBE |
922 |
656 |
692 |
661 |
697 |
703 |
699 |
695 |
701 |
707 |
704 |
703 |
706 |
705 |
|
697 |
702 |
|
710 |
707 |
705 |
706 |
707 |
|
PBEPBEultrafine |
|
656 |
|
|
697 |
703 |
699 |
695 |
|
707 |
704 |
703 |
706 |
705 |
|
698 |
702 |
|
710 |
707 |
705 |
706 |
707 |
|
PBE1PBE |
910 |
686 |
686 |
653 |
694 |
694 |
698 |
694 |
701 |
705 |
705 |
703 |
703 |
704 |
|
698 |
703 |
|
708 |
707 |
705 |
703 |
707 |
|
HSEh1PBE |
910 |
645 |
686 |
653 |
694 |
700 |
698 |
694 |
701 |
705 |
704 |
703 |
703 |
704 |
|
698 |
703 |
|
708 |
707 |
705 |
703 |
707 |
|
TPSSh |
912 |
652 |
694 |
660 |
701 |
707 |
706 |
702 |
709 |
713 |
712 |
710 |
711 |
712 |
713 |
706 |
711 |
713 |
716 |
715 |
713 |
711 |
715 |
|
wB97X-D |
908 |
648 |
689 |
657 |
698 |
704 |
703 |
700 |
706 |
709 |
710 |
707 |
654 |
709 |
710 |
700 |
708 |
709 |
710 |
711 |
|
705 |
712 |
|
B97D3 |
919 |
669 |
706 |
676 |
713 |
719 |
715 |
710 |
716 |
723 |
719 |
718 |
721 |
720 |
721 |
712 |
718 |
720 |
725 |
723 |
|
721 |
723 |
|
| |
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 |
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 |
|
|
|
|
|
|
|
|
|
|
|
|
|
699 |
|
|
|
|
712 |
702 |
697 |
708 |
701 |
|
MP2=FULL |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
713 |
705 |
702 |
708 |
700 |
|
MP3 |
|
|
|
|
695 |
|
719 |
|
|
|
|
718 |
714 |
703 |
|
|
|
|
719 |
706 |
702 |
715 |
706 |
|
MP3=FULL |
|
648 |
690 |
654 |
696 |
716 |
715 |
699 |
722 |
700 |
|
719 |
715 |
708 |
|
701 |
705 |
|
720 |
710 |
708 |
716 |
706 |
|
MP4 |
|
650 |
|
|
698 |
|
|
|
724 |
|
|
720 |
717 |
704 |
|
701 |
700 |
|
722 |
707 |
702 |
718 |
706 |
|
MP4=FULL |
|
651 |
|
|
698 |
|
|
|
724 |
|
|
|
719 |
708 |
|
703 |
705 |
|
723 |
710 |
707 |
719 |
706 |
|
B2PLYP |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
698 |
|
709 |
703 |
701 |
704 |
703 |
|
B2PLYP=FULL |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
709 |
704 |
702 |
705 |
703 |
|
B2PLYP=FULLultrafine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
702 |
|
|
|
Configuration interaction |
CID |
|
649 |
691 |
655 |
697 |
|
|
701 |
|
|
|
|
|
707 |
|
|
|
|
720 |
710 |
707 |
716 |
710 |
|
CISD |
|
|
691 |
656 |
698 |
|
|
702 |
|
|
|
|
|
708 |
|
|
|
|
|
710 |
707 |
717 |
710 |
|
| |
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 |
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 |
|
652 |
-3871 |
658 |
699 |
717 |
716 |
703 |
725 |
703 |
|
721 |
717 |
707 |
|
703 |
|
|
722 |
710 |
706 |
718 |
709 |
|
QCISD(T) |
|
|
|
|
699 |
|
|
703 |
|
|
|
722 |
719 |
706 |
|
702 |
701 |
|
723 |
708 |
703 |
719 |
708 |
|
QCISD(T)=FULL |
|
|
|
|
699 |
|
718 |
|
|
|
|
|
720 |
710 |
704 |
704 |
707 |
703 |
724 |
712 |
|
720 |
708 |
|
QCISD(TQ) |
|
|
|
|
699 |
|
717 |
|
|
|
|
|
719 |
706 |
|
702 |
701 |
|
|
|
|
|
|
|
QCISD(TQ)=FULL |
|
|
|
|
700 |
|
|
|
|
|
|
|
|
|
|
704 |
707 |
|
|
|
|
|
|
|
Coupled Cluster |
CCD |
|
651 |
692 |
657 |
698 |
716 |
716 |
702 |
724 |
702 |
|
720 |
717 |
707 |
|
702 |
|
|
721 |
709 |
705 |
717 |
709 |
|
CCSD |
|
|
|
|
699 |
717 |
717 |
703 |
|
703 |
|
721 |
717 |
707 |
|
|
703 |
704 |
722 |
710 |
706 |
718 |
709 |
|
CCSD=FULL |
|
|
|
|
699 |
|
|
|
|
704 |
|
722 |
719 |
711 |
706 |
705 |
709 |
706 |
723 |
713 |
|
719 |
709 |
|
CCSD(T) |
|
|
|
|
699 |
718 |
717 |
703 |
725 |
|
|
722 |
719 |
706 |
702 |
702 |
701 |
701 |
723 |
708 |
703 |
719 |
708 |
|
CCSD(T)=FULL |
|
|
|
|
-10778 |
|
|
|
|
|
|
723 |
720 |
710 |
|
704 |
|
|
725 |
712 |
709 |
720 |
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 |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
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 |
631 |
695 |
640 |
698 |
624 |
630 |
|
|
710 |
density functional |
BLYP |
|
|
|
|
|
|
|
|
707 |
B1B95 |
|
|
|
|
|
|
|
|
707 |
B3LYP |
650 |
697 |
658 |
701 |
648 |
654 |
|
|
706 |
B3LYPultrafine |
|
|
|
|
|
|
|
|
706 |
B3PW91 |
|
|
|
|
|
|
|
|
712 |
mPW1PW91 |
|
|
|
|
|
|
|
|
711 |
M06-2X |
|
|
|
|
|
|
|
|
695 |
PBEPBE |
|
|
|
|
|
|
|
|
707 |
PBEPBEultrafine |
|
|
|
|
|
|
|
|
707 |
PBE1PBE |
|
|
|
|
|
|
|
|
707 |
HSEh1PBE |
|
|
|
|
|
|
|
|
707 |
TPSSh |
|
|
|
|
|
|
|
|
715 |
wB97X-D |
656 |
703 |
665 |
707 |
647 |
652 |
|
|
712 |
B97D3 |
|
|
|
|
|
|
|
|
723 |
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.