![]() |
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 | |
---|---|---|---|---|
Methanethiol | CH3SH | → | CH3SH2+ | protonated methylsulfide |
Bonding changes |
---|
Bond type H-S changed by +1 |
composite | G2 | 740 |
---|---|---|
G3 | 738 | |
G3B3 | 741 | |
G4 | 744 | |
CBS-Q | 735 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 | 958 | 699 | 751 | 707 | 759 | 769 | 768 | 762 | 774 | 779 | 775 | 773 | 781 | 772 | 780 | 779 | 785 | 784 | 774 | 784 | 780 | |
density functional | LSDA | 743 | 749 | 743 | 737 | 744 | 757 | 745 | 751 | 750 | 744 | 750 | 756 | 754 | 753 | 750 | 754 | ||||||
BLYP | 975 | 732 | 765 | 734 | 768 | 774 | 766 | 759 | 767 | 782 | 769 | 774 | 774 | 765 | 772 | 779 | 777 | 775 | 774 | 777 | |||
B1B95 | 953 | 756 | 723 | 763 | 763 | 766 | 760 | 768 | 777 | 770 | 770 | 775 | 767 | 773 | 775 | 778 | 777 | 771 | 778 | ||||
B3LYP | 964 | 722 | 760 | 725 | 764 | 771 | 765 | 758 | 767 | 779 | 768 | 772 | 774 | 765 | 772 | 777 | 777 | 776 | 772 | 777 | |||
B3LYPultrafine | 722 | 764 | 771 | 765 | 758 | 768 | 772 | 774 | 765 | 772 | 777 | 777 | 776 | 772 | 777 | ||||||||
B3PW91 | 963 | 721 | 760 | 727 | 766 | 773 | 770 | 764 | 773 | 781 | 774 | 774 | 779 | 772 | 778 | 779 | 782 | 781 | 774 | 782 | |||
mPW1PW91 | 961 | 718 | 758 | 724 | 765 | 771 | 768 | 763 | 771 | 781 | 773 | 773 | 778 | 770 | 777 | 778 | 781 | 780 | 773 | 781 | |||
M06-2X | 945 | 582 | 743 | 584 | 749 | 756 | 752 | 747 | 755 | 764 | 756 | 758 | 761 | 635 | 760 | 764 | 764 | 763 | 760 | 764 | |||
PBEPBE | 973 | 726 | 760 | 729 | 764 | 771 | 765 | 758 | 766 | 779 | 769 | 772 | 774 | 766 | 772 | 777 | 777 | 775 | 772 | 777 | |||
PBEPBEultrafine | 726 | 764 | 771 | 765 | 759 | 769 | 772 | 774 | 766 | 772 | 777 | 777 | 775 | 772 | 777 | ||||||||
PBE1PBE | 962 | 755 | 721 | 761 | 761 | 765 | 759 | 768 | 777 | 769 | 770 | 775 | 767 | 774 | 776 | 778 | 777 | 771 | 778 | ||||
HSEh1PBE | 962 | 715 | 755 | 721 | 761 | 768 | 765 | 759 | 768 | 777 | 769 | 770 | 774 | 767 | 773 | 776 | 778 | 777 | 771 | 778 | |||
TPSSh | 965 | 724 | 763 | 730 | 770 | 776 | 773 | 768 | 776 | 785 | 778 | 779 | 783 | 776 | 782 | 784 | 786 | 785 | 779 | 786 | |||
wB97X-D | 960 | 718 | 759 | 726 | 766 | 772 | 769 | 765 | 773 | 781 | 773 | 772 | 779 | 770 | 779 | 778 | 783 | 782 | 773 | 783 | |||
B97D3 | 974 | 743 | 778 | 748 | 783 | 789 | 783 | 777 | 785 | 797 | 792 | 787 | 789 | 792 | 784 | 790 | 794 | 795 | 793 | 789 | 795 | ||
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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 | 992 | 711 | 752 | 713 | 753 | 773 | 770 | 752 | 776 | 765 | 774 | 771 | 767 | 759 | 763 | 776 | 770 | 766 | 772 | 769 | ||
MP2=FULL | 993 | 711 | 752 | 714 | 753 | 774 | 771 | 752 | 777 | 766 | 775 | 772 | 771 | 761 | 768 | 777 | 773 | 770 | 772 | 769 | |||
MP3 | 760 | 785 | 782 | 779 | 774 | 784 | 776 | 772 | 780 | 776 | |||||||||||||
MP3=FULL | 718 | 758 | 721 | 760 | 781 | 778 | 760 | 786 | 772 | 783 | 780 | 778 | 769 | 776 | 786 | 780 | 778 | 781 | 776 | ||||
MP4 | 721 | 761 | 786 | 783 | 781 | 772 | 767 | 768 | 786 | 775 | 770 | 781 | 775 | ||||||||||
MP4=FULL | 721 | 761 | 786 | 782 | 777 | 769 | 774 | 787 | 779 | 782 | 775 | ||||||||||||
B2PLYP | 971 | 715 | 756 | 719 | 759 | 770 | 766 | 756 | 769 | 773 | 769 | 770 | 770 | 762 | 768 | 776 | 774 | 771 | 771 | 773 | |||
B2PLYP=FULL | 971 | 715 | 756 | 719 | 759 | 770 | 766 | 755 | 769 | 773 | 770 | 771 | 772 | 762 | 770 | 776 | 774 | 773 | 771 | 773 | |||
B2PLYP=FULLultrafine | 776 | 774 | 772 | 771 | 773 | ||||||||||||||||||
Configuration interaction | CID | 717 | 758 | 721 | 762 | 762 | 785 | 781 | 654 | 781 | 781 | ||||||||||||
CISD | 718 | 758 | 722 | 762 | 763 | 785 | 782 | 779 | 781 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 | 722 | 759 | 725 | 763 | 782 | 779 | 763 | 787 | 773 | 784 | 781 | 776 | 770 | 773 | 786 | 779 | 775 | 782 | 779 | |||
QCISD(T) | 763 | 763 | 784 | 782 | 774 | 769 | 770 | 787 | 777 | 772 | 783 | 776 | |||||||||||
QCISD(T)=FULL | 763 | 780 | 784 | 778 | 771 | 776 | 789 | 781 | 778 | 784 | 777 | ||||||||||||
Coupled Cluster | CCD | 721 | 759 | 724 | 762 | 781 | 779 | 762 | 787 | 773 | 784 | 781 | 776 | 769 | 772 | 786 | 778 | 775 | 781 | 778 | |||
CCSD | 763 | 773 | 784 | 781 | 776 | 770 | 773 | 786 | 779 | 775 | 782 | 779 | |||||||||||
CCSD=FULL | 763 | 775 | 785 | 783 | 780 | 773 | 779 | 788 | 783 | 781 | 783 | 779 | |||||||||||
CCSD(T) | 763 | 782 | 779 | 763 | 787 | 772 | 784 | 782 | 774 | 769 | 770 | 787 | 777 | 772 | 783 | 776 | |||||||
CCSD(T)=FULL | 763 | 786 | 784 | 778 | 771 | 776 | 789 | 781 | 778 | 784 | 777 | ||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | 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 | 709 | 765 | 716 | 767 | 703 | 707 | 785 | ||
density functional | B3LYP | 724 | 767 | 728 | 767 | 720 | 724 | 777 | ||
PBEPBE | 777 | |||||||||
wB97X-D | 728 | 773 | 733 | 774 | 720 | 722 | ||||
Moller Plesset perturbation | MP2 | 716 | 756 | 721 | 755 | 716 | 716 | 770 |