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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 | |
---|---|---|---|---|
Ammonia | NH3 | → | NH4+ | ammonium cation |
Bonding changes |
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Bond type H-N changed by +1 |
composite | G2 | 805 |
---|---|---|
G3 | 807 | |
G3B3 | 809 | |
G3MP2 | 806 | |
G4 | 809 | |
CBS-Q | 805 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1043 | 906 | 906 | 876 | 867 | 876 | 863 | 869 | 872 | 872 | 866 | 876 | 867 | 863 | 857 | 861 | 861 | 867 | 861 | |
density functional | LSDA | 1063 | 920 | 920 | 791 | 860 | 864 | 838 | 852 | 851 | 856 | 839 | 858 | 840 | 826 | 828 | 840 | ||||
BLYP | 1039 | 923 | 923 | 890 | 867 | 872 | 844 | 861 | 860 | 866 | 847 | 865 | 850 | 833 | 837 | 850 | |||||
B1B95 | 1043 | 920 | 920 | 888 | 869 | 869 | 855 | 867 | 867 | 869 | 857 | 870 | 858 | 845 | 849 | ||||||
B3LYP | 1042 | 920 | 920 | 887 | 868 | 874 | 850 | 863 | 863 | 868 | 852 | 868 | 854 | 848 | 840 | 844 | 844 | 854 | |||
B3LYPultrafine | 920 | 868 | 874 | 850 | 863 | 852 | 868 | 854 | 840 | 844 | |||||||||||
B3PW91 | 1046 | 924 | 924 | 892 | 873 | 879 | 859 | 870 | 870 | 873 | 861 | 874 | 862 | 850 | 853 | 862 | |||||
mPW1PW91 | 1046 | 923 | 923 | 890 | 873 | 879 | 859 | 870 | 870 | 873 | 862 | 874 | 863 | 849 | 854 | 864 | |||||
M06-2X | 1041 | 909 | 909 | 879 | 860 | 866 | 847 | 855 | 855 | 860 | 846 | 861 | 845 | 838 | 837 | ||||||
PBEPBE | 1046 | 925 | 925 | 892 | 869 | 875 | 850 | 865 | 864 | 868 | 853 | 868 | 854 | 839 | 842 | 854 | |||||
PBEPBEultrafine | 925 | 869 | 875 | 850 | 865 | 853 | 868 | 854 | 839 | 842 | |||||||||||
PBE1PBE | 1049 | 921 | 921 | 889 | 871 | 871 | 857 | 868 | 868 | 871 | 859 | 872 | 860 | 847 | 851 | ||||||
HSEh1PBE | 1048 | 921 | 888 | 870 | 877 | 856 | 867 | 868 | 870 | 858 | 871 | 846 | 850 | ||||||||
TPSSh | 1039 | 923 | 923 | 894 | 875 | 881 | 861 | 871 | 872 | 875 | 863 | 876 | 864 | 859 | 852 | 855 | 855 | ||||
wB97X-D | 1047 | 927 | 927 | 892 | 875 | 881 | 861 | 872 | 872 | 875 | 865 | 876 | 866 | 861 | 852 | 857 | 858 | ||||
B97D3 | 1041 | 932 | 932 | 902 | 880 | 885 | 862 | 876 | 876 | 879 | 855 | 866 | 878 | 867 | 861 | 852 | 856 | 857 | |||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1078 | 926 | 926 | 887 | 868 | 880 | 858 | 868 | 869 | 865 | 859 | 874 | 854 | 846 | 839 | 841 | 841 | 854 | ||
MP2=FULL | 1079 | 926 | 926 | 887 | 869 | 880 | 858 | 868 | 870 | 867 | 860 | 875 | 857 | 848 | 840 | 843 | 842 | 857 | |||
MP3 | 872 | 864 | 866 | 879 | 860 | ||||||||||||||||
MP3=FULL | 929 | 929 | 892 | 872 | 884 | 865 | 873 | 875 | 871 | 867 | 879 | 863 | 847 | 851 | |||||||
MP4 | 930 | 871 | 873 | 863 | 878 | 857 | 842 | 844 | |||||||||||||
MP4=FULL | 930 | 871 | 874 | 879 | 860 | 843 | 847 | ||||||||||||||
B2PLYP | 1054 | 920 | 920 | 885 | 867 | 875 | 852 | 864 | 865 | 866 | 854 | 869 | 853 | 839 | 842 | ||||||
B2PLYP=FULL | 1054 | 920 | 920 | 885 | 867 | 875 | 852 | 864 | 865 | 867 | 854 | 870 | 854 | 839 | 842 | ||||||
Configuration interaction | CID | 929 | 929 | 893 | 873 | 873 | |||||||||||||||
CISD | 839 | 929 | 893 | 872 | 873 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 931 | 931 | 894 | 872 | 883 | 864 | 872 | 874 | 869 | 866 | 879 | 860 | 846 | 849 | ||||||
QCISD(T) | 872 | 871 | 864 | 878 | 858 | 843 | 845 | ||||||||||||||
QCISD(T)=FULL | 872 | 863 | 879 | 861 | 852 | 844 | 848 | 848 | |||||||||||||
QCISD(TQ) | 872 | 863 | 878 | 858 | 760 | 843 | 846 | ||||||||||||||
QCISD(TQ)=FULL | 872 | 863 | 879 | 861 | 852 | 844 | 848 | ||||||||||||||
Coupled Cluster | CCD | 930 | 930 | 893 | 872 | 884 | 865 | 872 | 875 | 870 | 867 | 879 | 861 | 848 | 850 | ||||||
CCSD | 872 | 870 | 866 | 879 | 861 | 854 | 846 | 849 | 850 | ||||||||||||
CCSD=FULL | 873 | 872 | 866 | 880 | 864 | 856 | 847 | 852 | 852 | ||||||||||||
CCSD(T) | 872 | 883 | 863 | 872 | 864 | 879 | 858 | 851 | 843 | 845 | 846 | ||||||||||
CCSD(T)=FULL | 872 | 865 | 879 | 861 | 852 | 844 | 848 | 848 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 871 | 862 | 871 | 863 | 867 | 867 | 864 | ||
density functional | B3LYP | 876 | 861 | 872 | 857 | 875 | 875 | 849 | ||
PBEPBE | 849 | |||||||||
wB97X-D | 887 | 873 | 884 | 869 | 884 | 884 | ||||
Moller Plesset perturbation | MP2 | 874 | 858 | 870 | 856 | 871 | 871 | 849 |