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 | |
---|---|---|---|---|
allene | CH2CCH2 | → | C3H5+ | Allyl cation |
Bonding changes |
---|
Bond type C=C changed by -1 Bond type H-C changed by +1 Bond type C-C gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 727 |
G3 | 724 | |
G3B3 | 726 | |
G4 | 727 | |
CBS-Q | 711 |
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 | 987 | 810 | 810 | 827 | 835 | 839 | 828 | 826 | 828 | 837 | 823 | 830 | 826 | 828 | 825 | 825 | |
density functional | LSDA | 883 | 722 | 722 | 732 | 732 | 734 | 718 | 711 | 712 | 729 | 720 | 710 | 715 | ||||
BLYP | 923 | 777 | 777 | 786 | 788 | 791 | 771 | 766 | 768 | 785 | 763 | 773 | 764 | |||||
B1B95 | 909 | 764 | 764 | 776 | 778 | 778 | 767 | 764 | 765 | 776 | 761 | 767 | 763 | 762 | ||||
B3LYP | 926 | 777 | 777 | 788 | 791 | 794 | 777 | 772 | 774 | 788 | 769 | 778 | 771 | 773 | 769 | |||
B3LYPultrafine | 791 | 769 | ||||||||||||||||
B3PW91 | 919 | 770 | 770 | 783 | 785 | 787 | 775 | 770 | 772 | 783 | 768 | 775 | 769 | |||||
mPW1PW91 | 921 | 771 | 771 | 784 | 786 | 788 | 776 | 771 | 773 | 785 | 769 | 776 | 771 | 774 | 769 | |||
M06-2X | 908 | 752 | 752 | 763 | 765 | 768 | 755 | 751 | 752 | 761 | 749 | 755 | 749 | 752 | 748 | |||
PBEPBE | 911 | 762 | 762 | 772 | 773 | 775 | 759 | 755 | 757 | 771 | 752 | 760 | 753 | 755 | 751 | |||
PBE1PBE | 781 | |||||||||||||||||
HSEh1PBE | 920 | 767 | 767 | 779 | 781 | 784 | 766 | 768 | 780 | 764 | 772 | 765 | 768 | 764 | ||||
TPSSh | 797 | 786 | 795 | 781 | ||||||||||||||
wB97X-D | 776 | 793 | 783 | 779 | 776 | 792 | 778 | 777 | ||||||||||
B97D3 | 790 | 803 | 790 | 788 | 781 | 782 | 784 | 782 | ||||||||||
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 | 953 | 767 | 767 | 778 | 777 | 792 | 776 | 759 | 770 | 772 | 769 | 774 | 760 | 763 | 754 | ||
MP2=FULL | 953 | 766 | 766 | 778 | 776 | 791 | 775 | 758 | 769 | 770 | 768 | 774 | 759 | 763 | 753 | |||
MP3 | 784 | |||||||||||||||||
MP3=FULL | 783 | 786 | ||||||||||||||||
MP4 | 782 | |||||||||||||||||
B2PLYP | 790 | |||||||||||||||||
Configuration interaction | CID | 775 | 775 | 788 | 796 | 783 | ||||||||||||
CISD | 776 | 776 | 790 | 796 | 783 | |||||||||||||
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 | 762 | 762 | 774 | 782 | 798 | 785 | 768 | 781 | 783 | 780 | 785 | 774 | 777 | ||||
QCISD(T) | 780 | 777 | 783 | 769 | 773 | |||||||||||||
Coupled Cluster | CCD | 759 | 759 | 771 | 780 | 797 | 784 | 767 | 779 | 782 | 779 | 783 | 773 | 775 | ||||
CCSD | 782 | 784 | 774 | |||||||||||||||
CCSD(T) | 780 | 776 | 782 | 769 | 773 | |||||||||||||
CCSD(T)=FULL | 779 | 775 | 782 | 768 | 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 | 856 | 864 | 827 | 832 | 822 | 821 | 824 | ||
density functional | B3LYP | 815 | 820 | 789 | 648 | 782 | 783 | 770 | ||
PBEPBE | 752 | |||||||||
Moller Plesset perturbation | MP2 | 799 | 801 | 772 | 772 | 764 | 763 | 757 |