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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 | |
---|---|---|---|---|
hydroxymethylimine | HOCHNH | → | H2CONH2+ | protonated formamide |
Bonding changes |
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Bond type H-N changed by +1 |
composite | G2 | 825 |
---|---|---|
G3 | 826 | |
G3B3 | 827 | |
G4 | 827 | |
CBS-Q | 823 |
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 | 1076 | 924 | 924 | 904 | 907 | 904 | 889 | 890 | 898 | 908 | 890 | 901 | 898 | 895 | 886 | 893 | 894 | 893 | |
density functional | LSDA | 1063 | 902 | 902 | 877 | 862 | 870 | 844 | 850 | 857 | 873 | 846 | 866 | 853 | 841 | 845 | ||||
BLYP | 1053 | 913 | 913 | 889 | 877 | 886 | 856 | 867 | 874 | 890 | 860 | 882 | 869 | |||||||
B1B95 | 1054 | 914 | 914 | 894 | 879 | 879 | 868 | 874 | 880 | 893 | 871 | 885 | 878 | 865 | ||||||
B3LYP | 1057 | 915 | 915 | 893 | 880 | 890 | 864 | 872 | 879 | 893 | 867 | 885 | 875 | 871 | 861 | 867 | 868 | |||
B3LYPultrafine | 880 | 885 | 875 | 861 | 867 | |||||||||||||||
B3PW91 | 1058 | 918 | 918 | 897 | 884 | 893 | 872 | 877 | 884 | 897 | 875 | 889 | 882 | |||||||
mPW1PW91 | 1059 | 917 | 917 | 897 | 883 | 894 | 872 | 877 | 885 | 897 | 876 | 889 | 883 | 870 | 876 | |||||
M06-2X | 1055 | 904 | 904 | 885 | 868 | 878 | 858 | 861 | 867 | 882 | 858 | 874 | 863 | 856 | 856 | |||||
PBEPBE | 1056 | 911 | 911 | 890 | 877 | 886 | 860 | 868 | 876 | 889 | 863 | 881 | 871 | 857 | 862 | |||||
PBEPBEultrafine | 877 | 881 | 871 | 857 | 862 | |||||||||||||||
PBE1PBE | 1061 | 915 | 915 | 895 | 881 | 881 | 870 | 875 | 882 | 894 | 872 | 887 | 880 | 867 | 872 | |||||
HSEh1PBE | 1060 | 915 | 915 | 894 | 880 | 890 | 874 | 882 | 894 | 872 | 887 | 879 | 866 | 872 | ||||||
TPSSh | 897 | |||||||||||||||||||
wB97X-D | 926 | 888 | 876 | 888 | 880 | 876 | 888 | 881 | ||||||||||||
B97D3 | 922 | 890 | 875 | 890 | 877 | 879 | 887 | 878 | ||||||||||||
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 | 1079 | 910 | 910 | 877 | 864 | 883 | 858 | 862 | 873 | 878 | 861 | 880 | 865 | 857 | 848 | 852 | 852 | ||
MP2=FULL | 1079 | 910 | 910 | 877 | 865 | 884 | 859 | 862 | 874 | 881 | 861 | 880 | 868 | 859 | 848 | 855 | 855 | |||
MP3 | 873 | 871 | ||||||||||||||||||
MP4 | 914 | 869 | 879 | 866 | 885 | 869 | 853 | 856 | ||||||||||||
MP4=FULL | 914 | 870 | 879 | 886 | 873 | 854 | 860 | |||||||||||||
Configuration interaction | CID | 919 | 919 | 891 | 880 | |||||||||||||||
CISD | 920 | 920 | 892 | 880 | 879 | |||||||||||||||
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 | 918 | 918 | 887 | 875 | 894 | 870 | 872 | 885 | 889 | 873 | 890 | 878 | 861 | 867 | |||||
QCISD(T) | 871 | 869 | 887 | 872 | 855 | 860 | ||||||||||||||
Coupled Cluster | CCD | 913 | 913 | 883 | 873 | 892 | 870 | 871 | 884 | 888 | 873 | 889 | 877 | 861 | 867 | |||||
CCSD | 874 | 873 | 890 | 877 | 871 | 861 | 867 | |||||||||||||
CCSD=FULL | 875 | 874 | 891 | 881 | 862 | 870 | ||||||||||||||
CCSD(T) | 871 | 869 | 887 | 872 | 865 | 855 | 860 | |||||||||||||
CCSD(T)=FULL | 871 | 869 | 888 | 876 | 867 | 856 | 864 | |||||||||||||
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 | 896 | 881 | 895 | 881 | 899 | 899 | 895 | ||
density functional | B3LYP | 880 | 866 | 878 | 864 | 886 | 886 | 871 | ||
PBEPBE | 867 | |||||||||
Moller Plesset perturbation | MP2 | 864 | 850 | 859 | 847 | 866 | 866 | 859 |