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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 | |
---|---|---|---|---|
Hydrazine | N2H4 | → | N2H5+ | protonated hydrazine |
Bonding changes |
---|
Bond type H-N changed by +1 Bond type N=N lost 1 Bond type N-N gained 1 |
composite | G2 | 818 |
---|---|---|
G3 | 820 | |
G3B3 | 821 | |
G4 | 822 | |
CBS-Q | 817 |
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 | 1039 | 906 | 906 | 874 | 875 | 885 | 872 | 877 | 883 | 887 | 876 | 886 | 881 | 878 | 872 | 876 | 876 | 876 | |
density functional | LSDA | 853 | 841 | 837 | ||||||||||||||||
BLYP | 1021 | 919 | 919 | 885 | 875 | 881 | 852 | 869 | 871 | 881 | 856 | 877 | 863 | 847 | 850 | |||||
B1B95 | 1023 | 910 | 910 | 875 | 875 | 838 | 856 | 837 | 870 | 877 | 864 | 875 | 870 | 858 | 861 | |||||
B3LYP | 1025 | 916 | 916 | 881 | 875 | 882 | 857 | 870 | 873 | 881 | 860 | 879 | 867 | 861 | 853 | 856 | 857 | |||
B3LYPultrafine | 916 | 875 | 882 | 857 | 870 | 860 | 879 | 867 | 853 | 856 | ||||||||||
B3PW91 | 1027 | 918 | 918 | 885 | 879 | 886 | 865 | 875 | 878 | 885 | 868 | 883 | 874 | 862 | 865 | |||||
mPW1PW91 | 1027 | 919 | 916 | 883 | 881 | 888 | 867 | 877 | 878 | 885 | 869 | 885 | 877 | 862 | 865 | |||||
M06-2X | 1023 | 903 | 903 | 873 | 865 | 872 | 852 | 860 | 863 | 872 | 853 | 870 | 857 | 850 | 849 | |||||
PBEPBE | 1025 | 919 | 919 | 884 | 876 | 882 | 855 | 871 | 873 | 881 | 860 | 878 | 866 | 851 | 855 | |||||
PBEPBEultrafine | 919 | 876 | 882 | 855 | 871 | 860 | 878 | 866 | 851 | 855 | ||||||||||
PBE1PBE | 1029 | 914 | 914 | 881 | 876 | 876 | 862 | 873 | 876 | 883 | 866 | 881 | 872 | 859 | 863 | |||||
HSEh1PBE | 1028 | 914 | 914 | 881 | 875 | 883 | 861 | 872 | 876 | 882 | 865 | 880 | 871 | 858 | 862 | |||||
TPSSh | 1021 | 919 | 919 | 889 | 881 | 888 | 867 | 878 | 881 | 888 | 871 | 886 | 877 | 872 | 864 | 868 | 867 | |||
wB97X-D | 1030 | 922 | 922 | 886 | 881 | 887 | 867 | 877 | 880 | 888 | 872 | 860 | 877 | 874 | 864 | 869 | 870 | |||
B97D3 | 1024 | 930 | 930 | 898 | 889 | 895 | 870 | 885 | 887 | 894 | 870 | 876 | 891 | 882 | 876 | 867 | 871 | 871 | ||
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 | 1066 | 924 | 924 | 883 | 873 | 886 | 718 | 872 | 878 | 877 | 867 | 884 | 866 | 858 | 851 | 853 | 852 | ||
MP2=FULL | 1066 | 924 | 924 | 884 | 873 | 887 | 862 | 872 | 879 | 879 | 867 | 885 | 868 | 859 | 852 | 856 | 854 | |||
MP3 | 878 | 902 | 875 | 889 | 874 | |||||||||||||||
MP3=FULL | 927 | 927 | 889 | 878 | 892 | 871 | 878 | 885 | 885 | 875 | 890 | 876 | 861 | 866 | ||||||
MP4 | 928 | 877 | 883 | 872 | 889 | 870 | 855 | 857 | ||||||||||||
MP4=FULL | 928 | 877 | 883 | 889 | 873 | 856 | 860 | |||||||||||||
B2PLYP | 1038 | 917 | 917 | 881 | 873 | 882 | 858 | 870 | 874 | 879 | 862 | 880 | 866 | 852 | 855 | |||||
B2PLYP=FULL | 1038 | 917 | 917 | 881 | 873 | 883 | 858 | 870 | 875 | 880 | 862 | 880 | 867 | 852 | 855 | |||||
B2PLYP=FULLultrafine | 1038 | 917 | 917 | 881 | 883 | 858 | 870 | 875 | 880 | 862 | 852 | |||||||||
Configuration interaction | CID | 926 | 926 | 889 | 878 | 879 | ||||||||||||||
CISD | 927 | 927 | 889 | 878 | 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 | ||
Quadratic configuration interaction | QCISD | 930 | 930 | 892 | 878 | 891 | 869 | 878 | 885 | 883 | 875 | 890 | 874 | 859 | 863 | |||||
QCISD(T) | 877 | 877 | 873 | 890 | 871 | 857 | 859 | |||||||||||||
QCISD(T)=FULL | 878 | 869 | 890 | 874 | 865 | 857 | 862 | |||||||||||||
Coupled Cluster | CCD | 928 | 928 | 890 | 878 | 891 | 871 | 878 | 885 | 884 | 875 | 890 | 875 | 864 | ||||||
CCSD | 878 | 883 | 875 | 890 | 874 | 868 | 860 | 863 | ||||||||||||
CCSD=FULL | 878 | 886 | 875 | 890 | 877 | 869 | 861 | |||||||||||||
CCSD(T) | 878 | 891 | 868 | 877 | 884 | 882 | 873 | 890 | 872 | 864 | 857 | 859 | 859 | |||||||
CCSD(T)=FULL | 878 | 874 | 890 | 874 | 865 | 857 | 862 | |||||||||||||
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 | 871 | 871 | 870 | 872 | 866 | 866 | |||
density functional | B3LYP | 873 | 868 | 870 | 866 | 872 | 872 | |||
PBEPBE | ||||||||||
wB97X-D | 883 | 879 | 880 | 877 | 880 | 880 | ||||
Moller Plesset perturbation | MP2 | 872 | 862 | 869 | 862 | 869 | 869 |