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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 | |
---|---|---|---|---|
Ketene | CH2CO | → | CH3CO+ | acetyl cation |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C=O lost 1 Bond type C=C lost 1 Bond type C-C gained 1 Bond type C#O gained 1 |
composite | G2 | 783 |
---|---|---|
G3 | 780 | |
G3B3 | 783 | |
G4 | 785 | |
CBS-Q | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1062 | 817 | 817 | 810 | 842 | 846 | 835 | 839 | 842 | 852 | 839 | 845 | 842 | 842 | 838 | 840 | 841 | 840 | |
density functional | LSDA | 963 | 779 | 779 | 770 | 786 | 788 | 769 | 770 | 772 | 789 | 781 | 771 | 767 | ||||||
BLYP | 989 | 813 | 813 | 802 | 819 | 822 | 799 | 803 | 805 | 823 | 812 | 802 | ||||||||
B1B95 | 992 | 814 | 814 | 808 | 826 | 838 | 814 | 818 | 820 | 831 | 823 | 818 | 812 | 816 | ||||||
B3LYP | 994 | 809 | 809 | 799 | 822 | 803 | 806 | 809 | 824 | 802 | 815 | 807 | 805 | 800 | 804 | 804 | ||||
B3LYPultrafine | 819 | 804 | ||||||||||||||||||
B3PW91 | 992 | 806 | 806 | 800 | 820 | 823 | 808 | 811 | 813 | 826 | 818 | 813 | ||||||||
mPW1PW91 | 994 | 806 | 806 | 800 | 820 | 823 | 808 | 812 | 814 | 827 | 819 | 813 | ||||||||
M06-2X | 796 | 665 | ||||||||||||||||||
PBEPBE | 985 | 806 | 806 | 798 | 815 | 818 | 799 | 803 | 805 | 820 | 810 | 802 | ||||||||
PBE1PBE | 667 | |||||||||||||||||||
HSEh1PBE | 630 | 667 | 655 | 656 | ||||||||||||||||
TPSSh | 683 | 670 | 833 | 671 | ||||||||||||||||
wB97X-D | 811 | 826 | 815 | 819 | 817 | 804 | 821 | 819 | ||||||||||||
B97D3 | 817 | 830 | 815 | 821 | 816 | 815 | 820 | 816 | ||||||||||||
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 | 1121 | 847 | 847 | 834 | 832 | 848 | 830 | 826 | 839 | 836 | 834 | 842 | 824 | 818 | 822 | ||||
MP2=FULL | 1121 | 847 | 847 | 834 | 832 | 848 | 830 | 825 | 838 | 838 | 842 | 824 | 818 | 815 | ||||||
MP3 | 829 | |||||||||||||||||||
MP3=FULL | 683 | 685 | ||||||||||||||||||
MP4 | 846 | 836 | 845 | |||||||||||||||||
B2PLYP | 682 | 813 | ||||||||||||||||||
Configuration interaction | CID | 836 | 836 | 822 | 836 | 833 | ||||||||||||||
CISD | 836 | 836 | 823 | 836 | 833 | |||||||||||||||
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 | 840 | 840 | 825 | 836 | 852 | 836 | 832 | 845 | 842 | 848 | |||||||||
QCISD(T) | 832 | 845 | 826 | 825 | ||||||||||||||||
Coupled Cluster | CCD | 839 | 839 | 824 | 836 | 852 | 836 | 832 | 845 | 842 | 848 | 830 | ||||||||
CCSD | 835 | |||||||||||||||||||
CCSD(T) | 832 | 845 | 826 | 825 | ||||||||||||||||
CCSD(T)=FULL | 832 | |||||||||||||||||||
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 | 824 | 855 | 815 | 844 | 808 | 808 | 840 | ||
density functional | B3LYP | 798 | 822 | 791 | 811 | 788 | 789 | 805 | ||
PBEPBE | 800 | |||||||||
Moller Plesset perturbation | MP2 | 838 | 838 | 830 | 828 | 824 | 824 | 821 |