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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
Sulfur atom | S | → | HS+ | sulfur monohydride cation |
Bonding changes |
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Bond type H-S gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 780 |
G3 | 782 | |
G3B3 | 781 | |
G4 | 776 | |
CBS-Q | 782 |
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(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1165 | 780 | 851 | 793 | 863 | 874 | 874 | 865 | 881 | 883 | 887 | 638 | 875 | 885 | 887 | 874 | 884 | 887 | 645 | |
ROHF | 564 | 625 | 576 | 636 | 647 | 637 | 639 | 655 | 660 | 652 | 648 | 657 | 660 | 648 | 657 | 660 | |||||
density functional | LSDA | 905 | 880 | 621 | 590 | 626 | 637 | 631 | 624 | 636 | 639 | 640 | 634 | 636 | 637 | 639 | 632 | 637 | 639 | ||
BLYP | 1134 | 772 | 823 | 780 | 639 | 826 | 821 | 815 | 826 | 833 | 828 | 822 | 836 | 846 | 818 | 828 | |||||
B1B95 | 1112 | 805 | 773 | 815 | 815 | 820 | 812 | 824 | 827 | 824 | 824 | 826 | 663 | 825 | 662 | ||||||
B3LYP | 1122 | 761 | 804 | 771 | 812 | 820 | 816 | 807 | 819 | 824 | 823 | 641 | 821 | 822 | 822 | 814 | 820 | 822 | |||
B3LYPultrafine | 761 | 812 | 820 | 816 | 807 | 825 | 823 | 819 | 821 | 822 | 814 | 820 | |||||||||
B3PW91 | 1128 | 773 | 817 | 786 | 828 | 836 | 834 | 827 | 839 | 842 | 843 | 838 | 837 | 841 | 834 | 840 | |||||
mPW1PW91 | 1130 | 774 | 820 | 786 | 831 | 839 | 837 | 829 | 842 | 845 | 846 | 841 | 841 | 845 | 837 | 844 | |||||
M06-2X | 1101 | 744 | 615 | 746 | 620 | 802 | 800 | 795 | 806 | 805 | 804 | 803 | 805 | 798 | 804 | ||||||
PBEPBE | 1142 | 781 | 817 | 791 | 825 | 833 | 829 | 820 | 832 | 837 | 835 | 833 | 835 | 835 | 664 | 829 | 833 | 664 | |||
PBEPBEultrafine | 782 | 831 | 839 | 843 | 841 | 847 | 850 | 840 | 842 | 845 | 836 | 851 | |||||||||
PBE1PBE | 1132 | 818 | 784 | 630 | 828 | 835 | 827 | 839 | 843 | 843 | 839 | 839 | 842 | 835 | 841 | ||||||
HSEh1PBE | 1132 | 566 | 818 | 784 | 828 | 837 | 834 | 826 | 839 | 842 | 843 | 838 | 838 | 826 | 835 | 840 | |||||
TPSSh | 1143 | 781 | 827 | 792 | 836 | 844 | 842 | 834 | 846 | 654 | 850 | 846 | 846 | 849 | 851 | 843 | 849 | 851 | |||
wB97X-D | 1111 | 749 | 623 | 766 | 633 | 819 | 640 | 810 | 646 | 824 | 825 | 644 | 590 | 651 | 824 | 815 | 650 | 824 | |||
B97D3 | 1150 | 606 | 839 | 808 | 660 | 864 | 844 | 662 | 867 | 671 | 668 | 862 | 670 | 863 | 850 | 676 | 863 | ||||
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(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1174 | 779 | 825 | 791 | 629 | 861 | 860 | 628 | 869 | 831 | 835 | 657 | 853 | 836 | 829 | 840 | 832 | 827 | ||
MP2=FULL | 1175 | 779 | 824 | 790 | 835 | 861 | 860 | 834 | 868 | 831 | 833 | 860 | 853 | 839 | 829 | 841 | 838 | 828 | 665 | ||
ROMP2 | 638 | 607 | 648 | 673 | 673 | 649 | 683 | 653 | 658 | 675 | 666 | 660 | 657 | ||||||||
MP3 | 833 | 857 | 826 | 858 | 850 | 827 | |||||||||||||||
MP3=FULL | 777 | 823 | 788 | 833 | 859 | 858 | 833 | 868 | 823 | 826 | 858 | 851 | 830 | 836 | 829 | ||||||
MP4 | 777 | 830 | 864 | 820 | 855 | 847 | 822 | 832 | 817 | ||||||||||||
MP4=FULL | 777 | 830 | 865 | 820 | 848 | 825 | 833 | 823 | |||||||||||||
B2PLYP | 1133 | 761 | 807 | 771 | 629 | 830 | 827 | 814 | 833 | 824 | 824 | 830 | 828 | 824 | 819 | 821 | |||||
B2PLYP=FULL | 1133 | 761 | 807 | 771 | 816 | 830 | 828 | 813 | 833 | 823 | 824 | 830 | 829 | 824 | 820 | 823 | |||||
B2PLYP=FULLultrafine | 1133 | 761 | 807 | 771 | 830 | 828 | 813 | 833 | 824 | 824 | 830 | 820 | |||||||||
Configuration interaction | CID | 764 | 812 | 773 | 822 | 824 | 822 | 839 | 823 | ||||||||||||
CISD | 765 | 813 | 775 | 823 | 825 | 823 | 840 | 824 | |||||||||||||
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(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 760 | 800 | 770 | 810 | 835 | 834 | 812 | 846 | 799 | 805 | 836 | 827 | 807 | 815 | 803 | |||||
QCISD(T) | 800 | 803 | 793 | 827 | 819 | 795 | 805 | 791 | |||||||||||||
QCISD(T)=FULL | 801 | 826 | 796 | 820 | 799 | 791 | 807 | 798 | 790 | ||||||||||||
QCISD(TQ) | 661 | 686 | 663 | 680 | 665 | 662 | 668 | 662 | 661 | ||||||||||||
QCISD(TQ)=FULL | 661 | 687 | 681 | 669 | 663 | 670 | 669 | 663 | |||||||||||||
Coupled Cluster | CCD | 758 | 800 | 768 | 809 | 833 | 833 | 811 | 845 | 799 | 805 | 835 | 826 | 806 | 814 | 802 | |||||
CCSD | 810 | 835 | 834 | 813 | 846 | 800 | 806 | 836 | 827 | 807 | 801 | 815 | 803 | 800 | |||||||
CCSD=FULL | 811 | 802 | 810 | 838 | 829 | 812 | 805 | 817 | 811 | 805 | |||||||||||
CCSD(T) | 801 | 825 | 825 | 803 | 836 | 788 | 794 | 827 | 818 | 795 | 788 | 805 | 791 | 787 | |||||||
CCSD(T)=FULL | 801 | 796 | 828 | 820 | 799 | 791 | 807 | 798 | 790 | ||||||||||||
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(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 799 | 872 | 810 | 879 | 787 | 792 | 648 | ||
density functional | BLYP | 831 | ||||||||
B1B95 | 828 | |||||||||
B3LYP | 770 | 815 | 780 | 823 | 765 | 769 | 650 | |||
B3LYPultrafine | 824 | |||||||||
B3PW91 | 843 | |||||||||
mPW1PW91 | 847 | |||||||||
M06-2X | 808 | |||||||||
PBEPBE | 651 | |||||||||
PBEPBEultrafine | 861 | |||||||||
PBE1PBE | 845 | |||||||||
HSEh1PBE | 844 | |||||||||
TPSSh | 852 | |||||||||
wB97X-D | 765 | 812 | 775 | 819 | 754 | 759 | 826 | |||
B97D3 | 878 | |||||||||
Moller Plesset perturbation | MP2 | 799 | 838 | 806 | 842 | 790 | 791 | 651 | ||
MP2=FULL | 839 | |||||||||
MP3 | 830 | |||||||||
MP3=FULL | 831 | |||||||||
MP4 | 824 | |||||||||
MP4=FULL | 825 | |||||||||
B2PLYP | 826 | |||||||||
B2PLYP=FULL | 826 | |||||||||
B2PLYP=FULLultrafine | 826 | |||||||||
Configuration interaction | CID | 826 | ||||||||
CISD | 827 | |||||||||
Quadratic configuration interaction | QCISD | 809 | ||||||||
QCISD(T) | 798 | |||||||||
QCISD(T)=FULL | 802 | |||||||||
Coupled Cluster | CCD | 809 | ||||||||
CCSD | 810 | |||||||||
CCSD=FULL | 815 | |||||||||
CCSD(T) | 798 | |||||||||
CCSD(T)=FULL | 802 |