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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 | |
---|---|---|---|---|
Aminomethylidyne radical | CNH2 | → | CH2NH+ | Methanimine cation |
Bonding changes |
---|
Bond type H-N changed by -1 Bond type C-N lost 1 Bond type H-C gained 2 Bond type C=N gained 1 |
composite | G2 | 817 |
---|---|---|
G3 | 819 | |
G3B3 | 820 | |
G4 | 821 | |
CBS-Q | 818 |
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 | 1041 | 855 | 855 | 862 | 867 | 869 | 852 | 854 | 858 | 868 | 857 | 858 | 858 | 857 | 847 | 856 | 856 | 856 | |
ROHF | 832 | 832 | 839 | 845 | 847 | 828 | 832 | 835 | 834 | 836 | 835 | 834 | 825 | 833 | 833 | |||||
density functional | BLYP | 1020 | 873 | 873 | 878 | 873 | 875 | 846 | 851 | 855 | 871 | 849 | 856 | 853 | ||||||
B1B95 | 1014 | 862 | 862 | 871 | 867 | 867 | 847 | 850 | 853 | 867 | 850 | 854 | 853 | 840 | 849 | |||||
B3LYP | 1017 | 867 | 867 | 872 | 869 | 870 | 845 | 849 | 853 | 868 | 848 | 854 | 852 | 850 | 836 | 847 | 848 | |||
B3LYPultrafine | 869 | 854 | 852 | 836 | 847 | |||||||||||||||
B3PW91 | 1021 | 864 | 864 | 873 | 870 | 871 | 851 | 853 | 857 | 870 | 855 | 858 | 857 | |||||||
mPW1PW91 | 1020 | 862 | 862 | 872 | 869 | 870 | 849 | 852 | 856 | 869 | 853 | 857 | 856 | 843 | 852 | |||||
M06-2X | 1009 | 847 | 847 | 855 | 852 | 853 | 830 | 831 | 835 | 851 | 833 | 839 | 834 | 823 | 831 | |||||
PBEPBE | 1027 | 868 | 868 | 877 | 871 | 873 | 848 | 852 | 856 | 870 | 851 | 858 | 854 | 840 | 849 | |||||
PBEPBEultrafine | 872 | 858 | 854 | 840 | 849 | |||||||||||||||
PBE1PBE | 1024 | 861 | 861 | 869 | 866 | 866 | 847 | 850 | 853 | 866 | 850 | 855 | 853 | 841 | 849 | |||||
HSEh1PBE | 1023 | 861 | 861 | 870 | 867 | 868 | 777 | 849 | 853 | 867 | 850 | 855 | 853 | 841 | 849 | |||||
TPSSh | 865 | 865 | 878 | 877 | 878 | 858 | 861 | 878 | 867 | 865 | 853 | 861 | ||||||||
wB97X-D | 863 | 868 | 848 | 855 | 853 | 851 | 857 | 854 | ||||||||||||
B97D3 | 874 | 879 | 857 | 865 | 860 | 860 | 864 | 860 | ||||||||||||
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 | 1053 | 855 | 855 | 850 | 842 | 853 | 828 | 824 | 833 | 843 | 833 | 835 | 827 | 822 | 811 | 820 | 819 | ||
MP2=FULL | 1053 | 855 | 855 | 851 | 843 | 854 | 829 | 824 | 834 | 846 | 834 | 836 | 836 | 826 | 812 | 828 | 823 | |||
ROMP2 | 1076 | 866 | 866 | 864 | 851 | 862 | 837 | 832 | 841 | 851 | 841 | 844 | 835 | 820 | ||||||
MP3 | 851 | 838 | ||||||||||||||||||
MP4 | 867 | 853 | 843 | 843 | 845 | 836 | 820 | 829 | ||||||||||||
MP4=FULL | 867 | 854 | 844 | 847 | 846 | 821 | 838 | |||||||||||||
Configuration interaction | CID | 867 | 867 | 864 | 836 | |||||||||||||||
CISD | 876 | 876 | 875 | 860 | 842 | |||||||||||||||
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 | 888 | 888 | 885 | 867 | 878 | 854 | 848 | 858 | 866 | 859 | 860 | 852 | 837 | 846 | |||||
QCISD(T) | 868 | 859 | 861 | 851 | 835 | |||||||||||||||
Coupled Cluster | CCD | 869 | 869 | 864 | 851 | 862 | 838 | 832 | 843 | 851 | 844 | 844 | 837 | 822 | ||||||
CCSD | 866 | 858 | 859 | 851 | 836 | 845 | ||||||||||||||
CCSD=FULL | 867 | 859 | 860 | 861 | 851 | 838 | 854 | |||||||||||||
CCSD(T) | 868 | 858 | 860 | 845 | 834 | 842 | ||||||||||||||
CCSD(T)=FULL | 869 | 859 | 861 | 860 | 852 | 847 | ||||||||||||||
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 | 848 | 855 | 845 | 855 | 852 | 851 | 856 | ||
density functional | B3LYP | 844 | 844 | 837 | 841 | 857 | 857 | 849 | ||
PBEPBE | 851 | |||||||||
Moller Plesset perturbation | MP2 | 820 | 818 | 815 | 817 | 826 | 825 | 824 |