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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 | |
---|---|---|---|---|
vinyl | C2H3 | → | C2H4+ | Ethylene cation |
Bonding changes |
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Bond type H-C changed by +1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 717 |
G3 | 714 | |
G3B3 | 721 | |
CBS-Q | 709 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 914 | 774 | 774 | 790 | 808 | 812 | 803 | 801 | 804 | 815 | 805 | 802 | 803 | 806 | 806 | 803 | 806 | 806 | 806 |
ROHF | 966 | 799 | 799 | 817 | 829 | 833 | 822 | 820 | 823 | 834 | 821 | 820 | 822 | 823 | 822 | 821 | 822 | 822 | ||
density functional | LSDA | 740 | 751 | 754 | 737 | 731 | 733 | 751 | 729 | 739 | 732 | 731 | 730 | |||||||
BLYP | 910 | 776 | 776 | 788 | 790 | 792 | 773 | 769 | 771 | 790 | 765 | 766 | 773 | 769 | 765 | 766 | ||||
B1B95 | 900 | 764 | 764 | 778 | 783 | 770 | 752 | 769 | 782 | 767 | 768 | 770 | 770 | 768 | 769 | |||||
B3LYP | 915 | 775 | 775 | 789 | 793 | 795 | 779 | 775 | 777 | 793 | 772 | 773 | 778 | 775 | 774 | 772 | 773 | 773 | ||
B3LYPultrafine | 775 | 793 | 795 | 779 | 775 | 772 | 773 | 778 | 775 | 772 | 773 | |||||||||
B3PW91 | 910 | 770 | 770 | 786 | 789 | 792 | 779 | 775 | 777 | 790 | 773 | 774 | 778 | 776 | 775 | 775 | ||||
mPW1PW91 | 910 | 772 | 769 | 785 | 791 | 794 | 781 | 777 | 777 | 790 | 774 | 774 | 781 | 778 | 775 | 774 | ||||
M06-2X | 909 | 765 | 765 | 779 | 784 | 787 | 773 | 768 | 770 | 783 | 768 | 771 | 767 | 768 | 766 | |||||
PBEPBE | 902 | 764 | 764 | 777 | 779 | 782 | 765 | 762 | 764 | 780 | 759 | 760 | 766 | 762 | 759 | 759 | ||||
PBEPBEultrafine | 764 | 779 | 782 | 765 | 762 | 759 | 760 | 766 | 762 | 759 | 759 | |||||||||
PBE1PBE | 909 | 766 | 766 | 781 | 784 | 784 | 774 | 770 | 773 | 786 | 769 | 770 | 774 | 771 | 770 | 770 | ||||
HSEh1PBE | 909 | 766 | 766 | 781 | 785 | 788 | 774 | 771 | 773 | 786 | 769 | 770 | 774 | 771 | 770 | 770 | ||||
TPSSh | 910 | 774 | 774 | 790 | 795 | 798 | 785 | 782 | 784 | 797 | 780 | 780 | 785 | 782 | 781 | 781 | 780 | 780 | ||
wB97X-D | 921 | 779 | 779 | 795 | 799 | 800 | 788 | 783 | 785 | 800 | 783 | 783 | 788 | 786 | 785 | 783 | 785 | 785 | ||
B97D3 | 917 | 785 | 785 | 799 | 802 | 804 | 789 | 786 | 788 | 803 | 783 | 784 | 788 | 787 | 785 | 783 | 784 | 785 | ||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 959 | 777 | 777 | 793 | 794 | 808 | 690 | 778 | 787 | 795 | 773 | 785 | 790 | 780 | 776 | 779 | 775 | 774 | |
MP2=FULL | 959 | 778 | 778 | 793 | 793 | 807 | 791 | 777 | 786 | 794 | 771 | 784 | 789 | 779 | 775 | 779 | 774 | 773 | ||
ROMP2 | 927 | 754 | 754 | 767 | 770 | 784 | 769 | 755 | 764 | 771 | 751 | 763 | 766 | 758 | 756 | |||||
MP3 | 805 | 823 | 789 | 799 | 803 | 794 | ||||||||||||||
MP3=FULL | 786 | 786 | 802 | 804 | 819 | 805 | 790 | 801 | 807 | 799 | 803 | 794 | ||||||||
MP4 | 778 | 794 | 791 | 776 | 788 | 794 | 783 | 783 | 778 | |||||||||||
MP4=FULL | 778 | 794 | 790 | 774 | 794 | 783 | 783 | 776 | ||||||||||||
B2PLYP | 922 | 767 | 767 | 781 | 784 | 791 | 775 | 768 | 772 | 785 | 764 | 769 | 773 | 768 | 766 | 766 | ||||
B2PLYP=FULL | 922 | 767 | 767 | 781 | 784 | 791 | 775 | 768 | 772 | 785 | 764 | 769 | 773 | 769 | 766 | 766 | ||||
B2PLYP=FULLultrafine | 922 | 767 | 767 | 781 | 791 | 775 | 768 | 772 | 785 | 764 | 769 | 766 | ||||||||
Configuration interaction | CID | 783 | 783 | 800 | 805 | 793 | 795 | |||||||||||||
CISD | 770 | 770 | 785 | 796 | 784 | 787 | ||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 753 | 753 | 765 | 776 | 792 | 779 | 764 | 776 | 783 | 767 | 774 | 777 | 772 | 768 | |||||
QCISD(T) | 769 | 756 | 756 | 766 | 769 | 762 | 759 | 757 | ||||||||||||
QCISD(T)=FULL | 768 | 770 | 756 | 769 | 763 | 758 | 759 | 759 | ||||||||||||
QCISD(TQ) | 768 | 770 | 768 | 762 | ||||||||||||||||
QCISD(TQ)=FULL | 770 | 756 | 768 | 758 | ||||||||||||||||
Coupled Cluster | CCD | 781 | 781 | 797 | 802 | 817 | 804 | 789 | 800 | 808 | 790 | 798 | 802 | 795 | 793 | |||||
CCSD | 777 | 784 | 768 | 775 | 778 | 773 | 769 | |||||||||||||
CCSD=FULL | 776 | 784 | 767 | 775 | 778 | 769 | ||||||||||||||
CCSD(T) | 770 | 785 | 757 | 768 | 775 | 758 | 767 | 770 | 763 | 759 | 760 | 758 | ||||||||
CCSD(T)=FULL | 769 | 757 | 766 | 770 | 763 | 759 | 760 | 759 | ||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 798 | 817 | 786 | 804 | 783 | 783 | 805 | ||
density functional | B3LYP | 797 | 802 | 782 | 785 | 780 | 781 | 773 | ||
PBEPBE | 760 | |||||||||
wB97X-D | 809 | 814 | 793 | 795 | 789 | 789 | ||||
Moller Plesset perturbation | MP2 | 806 | 806 | 789 | 787 | 784 | 783 | 777 |