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 | |
---|---|---|---|---|
aminoethene | CH2CHNH2 | → | 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=C lost 1 Bond type C-C gained 1 |
composite | G1 | 826 |
---|---|---|
G2MP2 | 832 | |
G2 | 787 | |
G3 | 784 | |
G3B3 | 786 | |
G4 | 789 | |
CBS-Q | 784 |
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 | 1089 | 847 | 847 | 827 | 864 | 868 | 850 | 855 | 855 | 866 | 849 | 853 | 851 | 844 | 847 | 846 | |
density functional | LSDA | 1056 | 833 | 833 | 818 | 844 | 843 | 818 | 820 | 817 | 840 | 826 | 813 | 808 | ||||
BLYP | 1039 | 843 | 843 | 824 | 844 | 845 | 816 | 822 | 821 | 842 | 825 | 814 | ||||||
B1B95 | 1059 | 855 | 855 | 839 | 866 | 836 | 847 | 851 | 849 | 865 | 850 | 846 | 840 | |||||
B3LYP | 1051 | 845 | 845 | 827 | 851 | 853 | 828 | 832 | 831 | 850 | 821 | 834 | 825 | 818 | 818 | |||
B3LYPultrafine | 851 | 818 | ||||||||||||||||
B3PW91 | 1058 | 853 | 853 | 838 | 864 | 865 | 845 | 848 | 846 | 863 | 849 | 842 | ||||||
mPW1PW91 | 1062 | 855 | 855 | 840 | 867 | 868 | 847 | 851 | 849 | 865 | 851 | 845 | ||||||
M06-2X | 849 | 858 | ||||||||||||||||
PBEPBE | 1050 | 850 | 850 | 833 | 855 | 856 | 832 | 837 | 835 | 854 | 838 | 830 | ||||||
PBE1PBE | 865 | |||||||||||||||||
HSEh1PBE | 852 | 863 | 844 | 841 | ||||||||||||||
TPSSh | 875 | 855 | 853 | |||||||||||||||
wB97X-D | 860 | 871 | 851 | 852 | 845 | 837 | 849 | 844 | ||||||||||
B97D3 | 833 | |||||||||||||||||
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 | 1089 | 853 | 853 | 829 | 857 | 868 | 843 | 845 | 849 | 856 | 839 | 847 | 835 | 822 | |||
MP2=FULL | 1090 | 853 | 853 | 829 | 857 | 869 | 844 | 845 | 850 | 861 | 848 | 838 | 824 | |||||
MP3 | 862 | 696 | ||||||||||||||||
MP3=FULL | 862 | 853 | ||||||||||||||||
MP4 | 859 | 857 | 852 | |||||||||||||||
B2PLYP | 852 | 828 | ||||||||||||||||
Configuration interaction | CID | 862 | 862 | 839 | 868 | 858 | ||||||||||||
CISD | 862 | 862 | 838 | 867 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 861 | 861 | 835 | 860 | 871 | 850 | 850 | 853 | |||||||||
Coupled Cluster | CCD | 861 | 861 | 837 | 863 | 874 | 853 | 853 | 856 | |||||||||
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 | 840 | 872 | 832 | 858 | 821 | 822 | 848 | ||
density functional | B3LYP | 838 | 857 | 824 | 840 | 821 | 821 | 821 | ||
PBEPBE | 826 | |||||||||
Moller Plesset perturbation | MP2 | 837 | 862 | 828 | 847 | 817 | 818 | 832 |