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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 monoxide | SO | → | SOH+ | Sulfur Monoxide, protonated |
Bonding changes |
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Bond type H-O gained 1 |
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 684 |
G3 | 690 | |
G3B3 | 688 | |
G4 | 686 | |
CBS-Q | 694 |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1114 | 848 | 838 | 845 | 829 | 848 | 839 | 832 | 849 | 847 | 836 | 844 | 845 | 846 | 842 | 839 | 841 | 840 | 842 | 841 | 842 |
ROHF | 836 | 818 | 824 | 808 | 827 | 800 | 811 | 828 | 812 | 823 | 825 | 822 | 818 | 817 | 817 | 816 | 683 | 820 | 818 | |||
density functional | LSDA | 601 | ||||||||||||||||||||
BLYP | 998 | 751 | 746 | 734 | 734 | 749 | 729 | 729 | 743 | 750 | 728 | 734 | 748 | 740 | 729 | 731 | 739 | 730 | 731 | |||
B1B95 | 987 | 752 | 752 | 745 | 742 | 742 | 744 | 740 | 755 | 758 | 748 | 755 | 752 | 744 | 746 | 750 | 746 | |||||
B3LYP | 1002 | 759 | 754 | 745 | 744 | 759 | 743 | 741 | 756 | 760 | 742 | 747 | 758 | 752 | 748 | 743 | 745 | 745 | 750 | 744 | 746 | |
B3LYPultrafine | 759 | 744 | 759 | 743 | 741 | 760 | 742 | 747 | 758 | 752 | 743 | 745 | 629 | 744 | 746 | |||||||
B3PW91 | 999 | 764 | 760 | 752 | 751 | 766 | 753 | 748 | 764 | 768 | 753 | 757 | 763 | 762 | 753 | 757 | 759 | 755 | 757 | |||
mPW1PW91 | 1003 | 768 | 764 | 756 | 755 | 771 | 758 | 752 | 769 | 772 | 758 | 763 | 768 | 767 | 758 | 761 | 634 | 760 | 762 | |||
M06-2X | 996 | 758 | 749 | 743 | 733 | 748 | 736 | 732 | 747 | 748 | 734 | 741 | 746 | 742 | 735 | 737 | 628 | 737 | 737 | |||
PBEPBE | 995 | 751 | 747 | 735 | 736 | 751 | 734 | 732 | 747 | 752 | 734 | 739 | 749 | 745 | 734 | 737 | 622 | 735 | 738 | |||
PBEPBEultrafine | 751 | 736 | 751 | 734 | 732 | 752 | 734 | 739 | 749 | 745 | 734 | 737 | 622 | 735 | 738 | |||||||
PBE1PBE | 1005 | 761 | 761 | 753 | 752 | 752 | 755 | 750 | 766 | 769 | 755 | 760 | 766 | 764 | 755 | 759 | 631 | 757 | 759 | |||
HSEh1PBE | 1005 | 765 | 761 | 752 | 752 | 768 | 755 | 750 | 766 | 769 | 754 | 759 | 765 | 764 | 755 | 758 | 631 | 757 | 758 | |||
TPSSh | 997 | 760 | 757 | 746 | 748 | 762 | 749 | 744 | 759 | 764 | 749 | 754 | 760 | 758 | 755 | 749 | 752 | 752 | 629 | 751 | 753 | |
wB97X-D | 992 | 760 | 754 | 751 | 747 | 762 | 750 | 745 | 760 | 762 | 747 | 754 | 758 | 757 | 754 | 747 | 752 | 751 | 635 | 749 | 752 | |
B97D3 | 1004 | 772 | 766 | 757 | 758 | 773 | 757 | 754 | 770 | 774 | 757 | 762 | 769 | 767 | 763 | 756 | 760 | 760 | 641 | 757 | 761 | |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 957 | 705 | 713 | 677 | 717 | 745 | 730 | 718 | 749 | 725 | 713 | 733 | 738 | 725 | 713 | 717 | 713 | 708 | 724 | 718 | 713 |
MP2=FULL | 957 | 705 | 712 | 677 | 717 | 745 | 730 | 717 | 749 | 725 | 712 | 733 | 738 | 727 | 714 | 717 | 718 | 709 | 725 | 719 | 718 | |
ROMP2 | 960 | 716 | 716 | 676 | 721 | 748 | 734 | 721 | 753 | 730 | 718 | 737 | 742 | 730 | 721 | 603 | 722 | 719 | ||||
MP3 | 746 | 781 | 657 | 658 | 644 | 641 | ||||||||||||||||
MP3=FULL | 746 | 764 | 658 | 658 | 647 | 644 | ||||||||||||||||
MP4 | 723 | 723 | 753 | 644 | 650 | 631 | 630 | 622 | 721 | |||||||||||||
MP4=FULL | 645 | 626 | 659 | 650 | 633 | 630 | 631 | |||||||||||||||
B2PLYP | 992 | 740 | 740 | 723 | 733 | 753 | 737 | 732 | 752 | 746 | 730 | 741 | 749 | 741 | 732 | 732 | 625 | 733 | 733 | |||
B2PLYP=FULL | 992 | 740 | 740 | 723 | 733 | 753 | 737 | 732 | 752 | 746 | 730 | 741 | 749 | 742 | 732 | 734 | 626 | 733 | 734 | |||
B2PLYP=FULLultrafine | 992 | 740 | 740 | 723 | 733 | 753 | 737 | 732 | 752 | 746 | 730 | 741 | 749 | 742 | 732 | 734 | 626 | 733 | 734 | |||
Configuration interaction | CID | 758 | 756 | 751 | 762 | 764 | 763 | 784 | 774 | 650 | 772 | 767 | ||||||||||
CISD | 763 | 760 | 755 | 763 | 764 | 763 | 785 | 775 | 648 | 773 | 767 | |||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 754 | 748 | 747 | 748 | 775 | 762 | 747 | 778 | 752 | 740 | 765 | 770 | 753 | 751 | 743 | 751 | 753 | 744 | |||
QCISD(T) | 732 | 732 | 724 | 750 | 755 | 736 | 735 | 726 | 735 | 737 | 726 | |||||||||||
QCISD(T)=FULL | 732 | 747 | 724 | 756 | 739 | 727 | 736 | 723 | 639 | 737 | ||||||||||||
Coupled Cluster | CCD | 738 | 737 | 730 | 743 | 771 | 759 | 744 | 775 | 748 | 738 | 762 | 765 | 750 | 748 | 740 | 644 | 750 | 740 | |||
CCSD | 746 | 774 | 761 | 746 | 777 | 751 | 740 | 764 | 768 | 752 | 742 | 750 | 743 | 750 | 752 | |||||||
CCSD=FULL | 746 | 752 | 742 | 765 | 769 | 756 | 744 | 751 | 749 | 741 | 646 | 753 | 749 | |||||||||
CCSD(T) | 731 | 760 | 746 | 731 | 764 | 735 | 723 | 749 | 755 | 736 | 724 | 734 | 720 | 734 | 736 | 725 | ||||||
CCSD(T)=FULL | 731 | 724 | 750 | 755 | 739 | 726 | 735 | 731 | 722 | 737 | 737 | |||||||||||
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-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 830 | 820 | 844 | 829 | 838 | 842 | 842 | ||
ROHF | 818 | |||||||||
density functional | BLYP | 735 | ||||||||
B1B95 | 748 | |||||||||
B3LYP | 737 | 737 | 745 | 744 | 748 | 747 | 748 | |||
B3LYPultrafine | 748 | |||||||||
B3PW91 | 758 | |||||||||
mPW1PW91 | 763 | |||||||||
M06-2X | 740 | |||||||||
PBEPBE | 741 | |||||||||
PBEPBEultrafine | 741 | |||||||||
PBE1PBE | 761 | |||||||||
HSEh1PBE | 760 | |||||||||
TPSSh | 754 | |||||||||
wB97X-D | 744 | 741 | 752 | 747 | 752 | 750 | 753 | |||
B97D3 | 763 | |||||||||
Moller Plesset perturbation | MP2 | 672 | 704 | 678 | 708 | 686 | 684 | 721 | ||
MP2=FULL | 721 | |||||||||
ROMP2 | 727 | |||||||||
B2PLYP | 737 | |||||||||
B2PLYP=FULL | 737 | |||||||||
B2PLYP=FULLultrafine | 737 | |||||||||
Configuration interaction | CID | 770 | ||||||||
CISD | 771 | |||||||||
Quadratic configuration interaction | QCISD | 749 | ||||||||
QCISD(T) | 732 | |||||||||
QCISD(T)=FULL | 733 | |||||||||
Coupled Cluster | CCD | 746 | ||||||||
CCSD | 748 | |||||||||
CCSD=FULL | 750 | |||||||||
CCSD(T) | 732 | |||||||||
CCSD(T)=FULL | 733 |