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 | |
---|---|---|---|---|
propyne | CH3CCH | → | C3H5+ | Allyl cation |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C#C lost 1 Bond type C=C gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 725 |
G3 | 723 | |
G3B3 | 722 | |
G4 | 723 | |
CBS-Q | 714 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 920 | 798 | 798 | 824 | 828 | 834 | 824 | 816 | 820 | 830 | 815 | 827 | 820 | 825 | 819 | 819 | |
density functional | LSDA | 732 | 732 | 753 | 736 | 725 | 746 | 738 | 725 | 733 | ||||||||
BLYP | 913 | 786 | 786 | 803 | 805 | 808 | 788 | 778 | 780 | 800 | 776 | 790 | 778 | |||||
B1B95 | 885 | 764 | 764 | 781 | 788 | 769 | 774 | 748 | 768 | 781 | 768 | 775 | 771 | 769 | ||||
B3LYP | 905 | 781 | 781 | 801 | 803 | 807 | 790 | 779 | 782 | 799 | 778 | 791 | 780 | 785 | 779 | |||
B3LYPultrafine | 803 | 779 | ||||||||||||||||
B3PW91 | 899 | 775 | 775 | 795 | 797 | 800 | 787 | 777 | 780 | 794 | 777 | 788 | 779 | |||||
mPW1PW91 | 898 | 777 | 774 | 794 | 799 | 803 | 790 | 780 | 780 | 794 | 777 | 791 | 782 | 785 | 778 | |||
M06-2X | 872 | 747 | 747 | 765 | 766 | 770 | 757 | 749 | 751 | 761 | 747 | 758 | 748 | 756 | 747 | |||
PBEPBE | 902 | 771 | 771 | 788 | 790 | 793 | 776 | 767 | 770 | 786 | 766 | 778 | 767 | 772 | 765 | |||
PBE1PBE | 791 | |||||||||||||||||
HSEh1PBE | 897 | 771 | 771 | 790 | 792 | 796 | 773 | 776 | 790 | 772 | 783 | 774 | 780 | 773 | ||||
TPSSh | 810 | 800 | 807 | 792 | ||||||||||||||
wB97X-D | 776 | 801 | 791 | 782 | 780 | 800 | 783 | 782 | ||||||||||
B97D3 | 800 | 819 | 806 | 801 | 795 | 796 | 798 | 796 | ||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 849 | 730 | 730 | 746 | 755 | 772 | 613 | 735 | 747 | 750 | 746 | 756 | 741 | 747 | 736 | ||
MP2=FULL | 849 | 729 | 729 | 603 | 754 | 771 | 758 | 734 | 746 | 748 | 746 | 755 | 741 | 746 | 736 | |||
MP3 | 780 | |||||||||||||||||
MP3=FULL | 779 | 786 | ||||||||||||||||
MP4 | 749 | 772 | 766 | 759 | ||||||||||||||
B2PLYP | 788 | |||||||||||||||||
Configuration interaction | CID | 758 | 758 | 780 | 789 | 773 | ||||||||||||
CISD | 760 | 760 | 782 | 789 | 773 | |||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 747 | 747 | 767 | 776 | 794 | 783 | 759 | 773 | 777 | 771 | 782 | 769 | 775 | ||||
QCISD(T) | 776 | 628 | 781 | 765 | 772 | |||||||||||||
Coupled Cluster | CCD | 743 | 743 | 762 | 774 | 792 | 782 | 758 | 771 | 775 | 771 | 780 | 768 | 773 | ||||
CCSD | 776 | 782 | 769 | |||||||||||||||
CCSD(T) | 776 | 628 | 781 | 765 | 772 | |||||||||||||
CCSD(T)=FULL | 775 | 768 | 781 | 766 | 772 | |||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 858 | 865 | 817 | 821 | 813 | 812 | 818 | ||
density functional | B3LYP | 831 | 837 | 799 | 800 | 790 | 790 | 779 | ||
PBEPBE | 766 | |||||||||
Moller Plesset perturbation | MP2 | 772 | 783 | 740 | 749 | 731 | 730 | 739 |