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 | |
---|---|---|---|---|
Aziridine | C2H5N | → | C2H5NH+ | Protonated Aziridine |
Bonding changes |
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Bond type H-N changed by +1 |
composite | G1 | 900 |
---|---|---|
G2MP2 | 903 | |
G4 | 865 |
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 | 1087 | 978 | 978 | 965 | 930 | 941 | 933 | 929 | 935 | 938 | 934 | 931 | 933 | 926 | 930 | 930 | |
density functional | BLYP | 1050 | 954 | 954 | 943 | 912 | 920 | 901 | 904 | 908 | 918 | 907 | 902 | 892 | ||||
B1B95 | 1055 | 955 | 955 | 943 | 913 | 886 | 905 | 904 | 908 | 915 | 906 | 908 | ||||||
B3LYP | 1059 | 960 | 960 | 948 | 916 | 924 | 909 | 909 | 914 | 922 | 909 | 911 | 909 | 900 | 904 | |||
B3LYPultrafine | 916 | 909 | 904 | |||||||||||||||
B3PW91 | 1058 | 962 | 962 | 951 | 918 | 925 | 913 | 912 | 916 | 923 | 914 | 912 | 905 | |||||
mPW1PW91 | 1059 | 965 | 962 | 952 | 921 | 929 | 917 | 915 | 917 | 923 | 917 | 916 | 905 | |||||
M06-2X | 953 | 904 | ||||||||||||||||
PBEPBE | 1050 | 951 | 951 | 940 | 908 | 916 | 900 | 901 | 905 | 913 | 903 | 900 | 891 | 894 | ||||
PBEPBEultrafine | 908 | |||||||||||||||||
PBE1PBE | 914 | |||||||||||||||||
HSEh1PBE | 959 | 913 | 909 | 909 | ||||||||||||||
TPSSh | 919 | 914 | 914 | |||||||||||||||
wB97X-D | 971 | 924 | 920 | 922 | 921 | 906 | 919 | 916 | ||||||||||
B97D3 | 914 | |||||||||||||||||
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 | 1103 | 966 | 966 | 948 | 910 | 925 | 721 | 905 | 912 | 912 | 911 | 910 | 901 | 891 | |||
MP2=FULL | 966 | 910 | 925 | 910 | 905 | 913 | 910 | |||||||||||
MP3 | 918 | 750 | ||||||||||||||||
MP3=FULL | 918 | 922 | ||||||||||||||||
MP4 | 915 | |||||||||||||||||
B2PLYP | 914 | 906 | ||||||||||||||||
Configuration interaction | CID | 923 | ||||||||||||||||
CISD | 977 | 923 | ||||||||||||||||
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 | 974 | 919 | 934 | 921 | 915 | 924 | 921 | ||||||||||
QCISD(T) | 916 | |||||||||||||||||
Coupled Cluster | CCD | 919 | 921 | |||||||||||||||
CCSD | 919 | |||||||||||||||||
CCSD(T) | 916 | 931 | ||||||||||||||||
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 | 960 | 926 | 958 | 928 | 957 | 957 | 932 | ||
density functional | B3LYP | 944 | 912 | 939 | 910 | 942 | 942 | 906 | ||
PBEPBE | 897 | |||||||||
Moller Plesset perturbation | MP2 | 938 | 901 | 935 | 901 | 936 | 936 | 898 |