Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
Thioformaldehyde | H2CS | → | H2CSH+ | Thioformaldehyde, protonated |
Bonding changes |
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Bond type H-S gained 1 |
composite | G2 | 733 |
---|---|---|
G3 | 732 | |
G3B3 | 733 | |
G4 | 735 | |
CBS-Q | 730 |
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 | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 982 | 690 | 751 | 701 | 760 | 771 | 769 | 759 | 773 | 782 | 774 | 773 | 782 | 783 | 771 | 781 | 783 | 785 | 785 | 781 | |
density functional | LSDA | 949 | 723 | 690 | 728 | 735 | 730 | 720 | 731 | 744 | 732 | 736 | 738 | 731 | 737 | 741 | 740 | |||||
BLYP | 973 | 714 | 753 | 721 | 757 | 765 | 756 | 746 | 757 | 772 | 759 | 764 | 765 | 755 | 763 | 768 | 768 | |||||
B1B95 | 958 | 744 | 706 | 752 | 743 | 754 | 736 | 756 | 767 | 760 | 759 | 766 | 757 | 765 | 767 | 766 | ||||||
B3LYP | 965 | 704 | 749 | 713 | 755 | 763 | 757 | 747 | 758 | 771 | 759 | 763 | 766 | 767 | 756 | 764 | 767 | 769 | 769 | |||
B3LYPultrafine | 704 | 755 | 763 | 757 | 747 | 760 | 763 | 766 | 757 | 764 | 769 | 769 | ||||||||||
B3PW91 | 961 | 702 | 747 | 713 | 756 | 764 | 760 | 751 | 763 | 773 | 764 | 764 | 770 | 762 | 769 | 773 | 773 | |||||
mPW1PW91 | 960 | 702 | 746 | 711 | 757 | 763 | 762 | 752 | 762 | 772 | 763 | 766 | 772 | 761 | 768 | 773 | 772 | |||||
M06-2X | 951 | 685 | 734 | 692 | 739 | 746 | 742 | 734 | 745 | 755 | 746 | 749 | 752 | 745 | 751 | 755 | 754 | |||||
PBEPBE | 967 | 706 | 746 | 715 | 752 | 760 | 754 | 744 | 755 | 768 | 758 | 760 | 763 | 755 | 761 | 766 | 766 | |||||
PBEPBEultrafine | 706 | 752 | 760 | 754 | 744 | 758 | 760 | 763 | 755 | 761 | 766 | 766 | ||||||||||
PBE1PBE | 960 | 743 | 707 | 751 | 751 | 755 | 746 | 758 | 769 | 760 | 760 | 766 | 758 | 765 | 769 | 769 | ||||||
HSEh1PBE | 961 | 697 | 744 | 707 | 751 | 759 | 756 | 746 | 758 | 769 | 760 | 761 | 766 | 757 | 765 | 769 | 769 | |||||
TPSSh | 966 | 706 | 752 | 718 | 760 | 768 | 764 | 756 | 767 | 777 | 768 | 769 | 774 | 776 | 767 | 773 | 775 | 777 | 777 | |||
wB97X-D | 961 | 701 | 748 | 713 | 757 | 765 | 762 | 753 | 764 | 774 | 765 | 808 | 772 | 773 | 762 | 771 | 773 | 775 | 775 | |||
B97D3 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 981 | 683 | 737 | 689 | 737 | 761 | 689 | 731 | 762 | 750 | 759 | 755 | 753 | 751 | 742 | 748 | 749 | 756 | 755 | ||
MP2=FULL | 982 | 684 | 737 | 689 | 737 | 762 | 757 | 731 | 763 | 751 | 760 | 756 | 756 | 752 | 744 | 753 | 750 | 759 | 755 | |||
MP3 | 750 | 779 | 772 | 769 | 765 | 767 | 767 | |||||||||||||||
MP3=FULL | 696 | 747 | 703 | 750 | 774 | 770 | 745 | 777 | 763 | 773 | 770 | 768 | 758 | 766 | 771 | 767 | ||||||
MP4 | 699 | 749 | 775 | 771 | 769 | 761 | 755 | 757 | 764 | 763 | ||||||||||||
MP4=FULL | 700 | 749 | 775 | 770 | 765 | 757 | 762 | 767 | 763 | |||||||||||||
B2PLYP | 972 | 696 | 745 | 704 | 749 | 762 | 757 | 742 | 760 | 764 | 759 | 760 | 762 | 752 | 759 | 765 | 764 | |||||
B2PLYP=FULL | 973 | 696 | 745 | 704 | 749 | 762 | 757 | 742 | 760 | 764 | 760 | 761 | 763 | 752 | 760 | 765 | 764 | |||||
B2PLYP=FULLultrafine | 973 | 696 | 745 | 704 | 762 | 757 | 742 | 760 | 764 | 760 | 752 | 765 | 764 | |||||||||
Configuration interaction | CID | 696 | 748 | 704 | 753 | 749 | 774 | 774 | ||||||||||||||
CISD | 701 | 750 | 709 | 755 | 751 | 775 | 775 | |||||||||||||||
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 | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 707 | 751 | 714 | 755 | 778 | 774 | 751 | 781 | 766 | 777 | 774 | 770 | 763 | 766 | 772 | 772 | |||||
QCISD(T) | 754 | 749 | 775 | 773 | 765 | 759 | 761 | 768 | 768 | |||||||||||||
QCISD(T)=FULL | 754 | 773 | 774 | 769 | 761 | 766 | 772 | 768 | ||||||||||||||
Coupled Cluster | CCD | 696 | 746 | 703 | 751 | 773 | 769 | 746 | 777 | 763 | 773 | 770 | 766 | 758 | 763 | 769 | 769 | |||||
CCSD | 754 | 766 | 776 | 773 | 769 | 767 | 761 | 765 | 772 | 771 | ||||||||||||
CCSD=FULL | 755 | 767 | 777 | 774 | 773 | 769 | 763 | 770 | 775 | 771 | ||||||||||||
CCSD(T) | 754 | 776 | 749 | 775 | 773 | 765 | 762 | 759 | 761 | 761 | 768 | 767 | ||||||||||
CCSD(T)=FULL | 754 | 776 | 774 | 769 | 764 | 761 | 766 | 763 | 771 | 768 | ||||||||||||
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 | 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 | 706 | 767 | 708 | 766 | 699 | 699 | 785 | ||
density functional | B3LYP | 713 | 758 | 715 | 758 | 708 | 709 | 769 | ||
PBEPBE | 766 | |||||||||
wB97X-D | 719 | 766 | 721 | 766 | 708 | 706 | ||||
Moller Plesset perturbation | MP2 | 693 | 739 | 694 | 736 | 690 | 687 | 755 |