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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 | |
---|---|---|---|---|
Thiosulfeno radical | HS2 | → | H2S2+ | hydrogen disulfide cation |
Bonding changes |
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Bond type H-S changed by +1 |
composite | G2 | 714 |
---|---|---|
G3 | 711 | |
G3B3 | 715 | |
CBS-Q | 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-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 947 | 592 | 686 | 608 | 696 | 707 | 709 | 701 | 716 | 726 | 719 | 716 | 730 | 733 | 718 | 730 | 733 | 734 | 730 | |
ROHF | 584 | 671 | 600 | 681 | 692 | 682 | 686 | 701 | 702 | 699 | 708 | 710 | 699 | 707 | 709 | 711 | |||||
density functional | LSDA | 1021 | 698 | 673 | 707 | 715 | 714 | 707 | 718 | 724 | 719 | 723 | 723 | 718 | 723 | 724 | |||||
BLYP | 1046 | 699 | 730 | 703 | 737 | 746 | 741 | 733 | 744 | 754 | 747 | 752 | 752 | 753 | |||||||
B1B95 | 1007 | 714 | 679 | 725 | 725 | 727 | 739 | 744 | 741 | 740 | 746 | 737 | 745 | 748 | |||||||
B3LYP | 1023 | 678 | 720 | 685 | 729 | 738 | 735 | 727 | 739 | 747 | 741 | 744 | 747 | 748 | 738 | 745 | 747 | 748 | |||
B3LYPultrafine | 729 | 744 | 747 | 738 | 745 | 748 | |||||||||||||||
B3PW91 | 1018 | 674 | 717 | 684 | 728 | 737 | 737 | 731 | 743 | 748 | 744 | 743 | 750 | 751 | |||||||
mPW1PW91 | 1012 | 668 | 714 | 679 | 726 | 735 | 735 | 728 | 741 | 746 | 742 | 741 | 748 | 740 | 747 | 750 | |||||
M06-2X | 996 | 650 | 702 | 658 | 711 | 719 | 719 | 714 | 725 | 730 | 726 | 728 | 732 | 725 | 731 | 733 | |||||
PBEPBE | 1039 | 690 | 721 | 696 | 730 | 739 | 737 | 729 | 741 | 748 | 744 | 746 | 748 | 741 | 746 | 750 | |||||
PBEPBEultrafine | 730 | 746 | 748 | 741 | 746 | 750 | |||||||||||||||
PBE1PBE | 1013 | 711 | 675 | 722 | 722 | 731 | 724 | 737 | 742 | 739 | 738 | 744 | 737 | 743 | 746 | ||||||
HSEh1PBE | 1014 | 667 | 712 | 676 | 722 | 731 | 707 | 724 | 737 | 742 | 739 | 738 | 744 | 737 | 743 | 746 | |||||
TPSSh | 732 | 741 | 751 | 753 | |||||||||||||||||
wB97X-D | 713 | 725 | 734 | 741 | 741 | 848 | 748 | 748 | |||||||||||||
B97D3 | 705 | 749 | 756 | 759 | 764 | 762 | 766 | 764 | |||||||||||||
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-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1047 | 688 | 718 | 691 | 726 | 751 | 752 | 729 | 763 | 737 | 759 | 753 | 746 | 742 | 740 | 742 | 740 | 747 | ||
MP2=FULL | 1048 | 688 | 718 | 691 | 726 | 752 | 753 | 729 | 763 | 737 | 760 | 754 | 750 | 743 | 743 | 748 | 742 | 746 | |||
ROMP2 | 1046 | 722 | 695 | 730 | 756 | 756 | 733 | 767 | 744 | 764 | 758 | 754 | 747 | 755 | |||||||
MP3 | 731 | 740 | 750 | ||||||||||||||||||
MP3=FULL | 731 | 758 | |||||||||||||||||||
MP4 | 693 | 735 | 773 | 768 | 763 | 751 | 748 | 746 | 752 | ||||||||||||
MP4=FULL | 693 | 735 | 773 | 764 | 755 | 751 | 753 | 752 | |||||||||||||
Configuration interaction | CID | 674 | 716 | 682 | 725 | 729 | 748 | ||||||||||||||
CISD | 669 | 716 | 677 | 725 | 728 | ||||||||||||||||
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-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 674 | 720 | 681 | 728 | 752 | 753 | 731 | 764 | 737 | 760 | 754 | 747 | 742 | 743 | 748 | |||||
QCISD(T) | 731 | 765 | 759 | 748 | 745 | 744 | 749 | ||||||||||||||
Coupled Cluster | CCD | 687 | 723 | 693 | 731 | 756 | 757 | 735 | 768 | 740 | 763 | 757 | 749 | 746 | 746 | 750 | |||||
CCSD | 728 | 760 | 755 | 747 | 743 | 743 | 744 | 749 | |||||||||||||
CCSD=FULL | 729 | 762 | 756 | 751 | 745 | 745 | 750 | 749 | |||||||||||||
CCSD(T) | 732 | 765 | 760 | 749 | 743 | 745 | 744 | 741 | 750 | ||||||||||||
CCSD(T)=FULL | 732 | 766 | 761 | 753 | 745 | 748 | 750 | 750 | |||||||||||||
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-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 613 | 706 | 621 | 709 | 596 | 603 | 735 | ||
density functional | B3LYP | 683 | 732 | 689 | 736 | 675 | 685 | 750 | ||
PBEPBE | 750 | |||||||||
Moller Plesset perturbation | MP2 | 693 | 728 | 699 | 730 | 688 | 698 | 748 |