Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
N-methylmethanimine | CH2NCH3 | → | C2H5NH+ | Protonated Aziridine |
Bonding changes |
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Bond type C-N changed by +1 Bond type H-C changed by -1 Bond type C=N lost 1 Bond type C-C gained 1 Bond type H-N gained 2 |
composite | G1 | 844 |
---|---|---|
G2MP2 | 852 | |
G4 | 809 |
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 | 1059 | 884 | 884 | 877 | 864 | 880 | 872 | 861 | 873 | 878 | 870 | 867 | 871 | 865 | 869 | 869 | |
density functional | LSDA | 1042 | 872 | 872 | 865 | 857 | 868 | 853 | 844 | 854 | 869 | 855 | 853 | 849 | ||||
BLYP | 1003 | 858 | 858 | 849 | 839 | 852 | 834 | 829 | 839 | 853 | 838 | 836 | ||||||
B1B95 | 1030 | 880 | 880 | 874 | 865 | 848 | 867 | 858 | 869 | 880 | 866 | 868 | 870 | |||||
B3LYP | 1019 | 868 | 868 | 862 | 851 | 864 | 850 | 842 | 853 | 864 | 847 | 851 | 850 | 846 | 847 | |||
B3LYPultrafine | 851 | 847 | ||||||||||||||||
B3PW91 | 1029 | 885 | 885 | 879 | 869 | 882 | 871 | 861 | 872 | 882 | 869 | 871 | ||||||
mPW1PW91 | 1033 | 888 | 888 | 883 | 872 | 886 | 874 | 865 | 876 | 886 | 872 | 875 | ||||||
M06-2X | 878 | |||||||||||||||||
PBEPBE | 1019 | 873 | 873 | 866 | 857 | 871 | 856 | 849 | 859 | 871 | 856 | 857 | ||||||
PBE1PBE | 871 | |||||||||||||||||
TPSSh | 868 | 869 | 870 | |||||||||||||||
wB97X-D | 895 | 875 | 876 | 877 | 874 | 863 | 876 | 874 | ||||||||||
B97D3 | 859 | |||||||||||||||||
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 | 1032 | 864 | 864 | 852 | 855 | 875 | 860 | 851 | 865 | 870 | 858 | 858 | 859 | 845 | 852 | ||
MP2=FULL | 1032 | 864 | 864 | 852 | 856 | 876 | 861 | 852 | 866 | 875 | 859 | 863 | 846 | |||||
MP3 | 863 | 706 | ||||||||||||||||
MP3=FULL | 864 | 871 | ||||||||||||||||
MP4 | 865 | 851 | 862 | |||||||||||||||
B2PLYP | 851 | |||||||||||||||||
Configuration interaction | CID | 879 | 879 | 870 | 868 | 865 | ||||||||||||
CISD | 879 | 879 | 869 | 866 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 871 | 871 | 859 | 858 | 877 | 864 | 854 | 860 | |||||||||
QCISD(T) | 852 | |||||||||||||||||
Coupled Cluster | CCD | 871 | 871 | 860 | 861 | 880 | 868 | 858 | 864 | |||||||||
CCSD | 681 | |||||||||||||||||
CCSD(T) | 889 | 856 | 858 | 843 | ||||||||||||||
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 | 877 | 862 | 877 | 860 | 874 | 874 | 870 | ||
density functional | B3LYP | 867 | 852 | 859 | 844 | 863 | 863 | 848 | ||
PBEPBE | 855 | |||||||||
Moller Plesset perturbation | MP2 | 855 | 852 | 850 | 848 | 847 | 847 | 857 |