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 | |
---|---|---|---|---|
water oxide | H2OO | → | H3O2+ | hydrogen peroxide, protonated |
Bonding changes |
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Bond type H-O changed by +1 |
composite | G2 | 813 |
---|---|---|
G3 | 815 | |
G3B3 | 822 | |
G4 | 822 | |
CBS-Q | 810 |
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 | 1130 | 833 | 833 | 766 | 834 | 852 | 832 | 832 | 847 | 861 | 844 | 851 | 834 | 844 | 845 | ||
density functional | BLYP | 1176 | 868 | 868 | 862 | 889 | 899 | 843 | 868 | 879 | 903 | 894 | 867 | |||||
B1B95 | 1197 | 912 | 912 | 847 | 883 | 883 | 856 | 869 | 881 | 899 | 890 | 874 | 853 | 858 | ||||
B3LYP | 1198 | 916 | 916 | 847 | 880 | 893 | 846 | 863 | 875 | 897 | 854 | 887 | 866 | 843 | 848 | |||
B3LYPultrafine | 880 | 848 | ||||||||||||||||
B3PW91 | 1200 | 920 | 920 | 853 | 888 | 901 | 860 | 873 | 885 | 904 | 895 | 878 | ||||||
mPW1PW91 | 1201 | 915 | 915 | 849 | 886 | 899 | 860 | 872 | 885 | 903 | 893 | 879 | 857 | 863 | ||||
M06-2X | 1203 | 903 | 903 | 840 | 875 | 888 | 851 | 860 | 872 | 891 | 883 | 862 | 849 | 848 | ||||
PBEPBE | 1179 | 868 | 868 | 868 | 896 | 907 | 855 | 877 | 889 | 910 | 901 | 878 | 851 | 856 | ||||
HSEh1PBE | 1204 | 915 | 915 | 848 | 885 | 898 | 870 | 883 | 902 | 892 | 876 | 854 | 860 | |||||
TPSSh | 887 | 858 | 903 | 877 | ||||||||||||||
wB97X-D | 916 | 887 | 861 | 885 | 871 | 886 | 881 | 866 | ||||||||||
B97D3 | 875 | 900 | 865 | 895 | 866 | 876 | 887 | 868 | ||||||||||
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 | 1209 | 918 | 918 | 844 | 882 | 904 | 865 | 878 | 902 | 900 | 879 | 906 | 883 | 857 | 861 | ||
MP2=FULL | 1209 | 918 | 918 | 844 | 882 | 904 | 865 | 878 | 902 | 901 | 906 | 886 | 857 | 865 | ||||
MP3 | 876 | |||||||||||||||||
MP3=FULL | 876 | 865 | ||||||||||||||||
MP4 | 916 | 874 | 897 | 878 | ||||||||||||||
Configuration interaction | CID | 899 | 899 | 825 | 870 | 868 | ||||||||||||
CISD | 901 | 901 | 825 | 868 | 867 | |||||||||||||
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 | 911 | 911 | 833 | 870 | 893 | 855 | 868 | 892 | 890 | 895 | 875 | 848 | 855 | ||||
QCISD(T) | 873 | 899 | 876 | |||||||||||||||
Coupled Cluster | CCD | 909 | 909 | 833 | 875 | 897 | 863 | 872 | 896 | 894 | 899 | 880 | 856 | 862 | ||||
CCSD | 872 | 897 | 877 | |||||||||||||||
CCSD(T) | 873 | 899 | 877 | 847 | 853 | |||||||||||||
CCSD(T)=FULL | 873 | 900 | 880 | 848 | 858 | |||||||||||||
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 | 766 | 823 | 767 | 825 | 767 | 767 | 848 | ||
density functional | B3LYP | 826 | 855 | 822 | 852 | 836 | 836 | 858 | ||
PBEPBE | 868 | |||||||||
Moller Plesset perturbation | MP2 | 825 | 859 | 824 | 857 | 832 | 832 | 875 |