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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 | |
---|---|---|---|---|
Chloromethylene | HCCl | → | CH2Cl+ | chloromethyl cation |
Bonding changes |
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Bond type H-C changed by +1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 890 |
G3 | 880 | |
G3B3 | 882 | |
G4 | 884 | |
CBS-Q | 881 |
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 | 846 | 748 | 786 | 764 | 812 | 817 | 814 | 812 | 816 | 827 | 815 | 815 | 826 | 827 | 815 | 825 | 827 | 825 | |
density functional | BLYP | 999 | 893 | 914 | 904 | 922 | 925 | 911 | 909 | 912 | 925 | 912 | 910 | 915 | ||||||
B1B95 | 966 | 894 | 884 | 909 | 909 | 903 | 902 | 905 | 914 | 904 | 901 | 909 | 899 | 907 | ||||||
B3LYP | 976 | 876 | 899 | 887 | 911 | 914 | 903 | 901 | 904 | 916 | 904 | 902 | 908 | 908 | 897 | 907 | 907 | |||
B3LYPultrafine | 911 | 902 | 908 | 897 | 907 | |||||||||||||||
B3PW91 | 964 | 865 | 888 | 878 | 901 | 903 | 896 | 895 | 898 | 906 | 897 | 894 | 901 | |||||||
mPW1PW91 | 956 | 858 | 881 | 871 | 895 | 898 | 890 | 889 | 892 | 900 | 891 | 888 | 896 | 886 | 894 | |||||
M06-2X | 959 | 854 | 881 | 867 | 894 | 897 | 889 | 886 | 888 | 901 | 889 | 889 | 894 | 886 | 893 | |||||
PBEPBE | 991 | 882 | 901 | 893 | 909 | 911 | 900 | 899 | 902 | 912 | 901 | 900 | 904 | 894 | 901 | |||||
PBEPBEultrafine | 909 | 899 | 904 | 894 | 901 | |||||||||||||||
PBE1PBE | 959 | 880 | 869 | 893 | 893 | 888 | 887 | 890 | 898 | 889 | 886 | 893 | 884 | 892 | ||||||
HSEh1PBE | 958 | 857 | 880 | 869 | 892 | 895 | 857 | 886 | 889 | 898 | 889 | 886 | 892 | 883 | 891 | |||||
TPSSh | 901 | 896 | 906 | 901 | ||||||||||||||||
wB97X-D | 891 | 907 | 903 | 905 | 904 | 956 | 910 | 910 | ||||||||||||
B97D3 | 889 | 921 | 914 | 915 | 916 | 915 | 918 | 916 | ||||||||||||
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 | 964 | 847 | 874 | 859 | 902 | 919 | 913 | 898 | 913 | 911 | 912 | 904 | 912 | 912 | 895 | 909 | 911 | ||
MP2=FULL | 964 | 848 | 875 | 859 | 903 | 920 | 914 | 899 | 914 | 914 | 913 | 905 | 918 | 915 | 897 | 916 | 914 | |||
MP3 | 898 | 889 | ||||||||||||||||||
MP3=FULL | 898 | 911 | ||||||||||||||||||
MP4 | 864 | 915 | 927 | 927 | 918 | 922 | 907 | 918 | ||||||||||||
MP4=FULL | 864 | 916 | 929 | 919 | 928 | 908 | 925 | |||||||||||||
Configuration interaction | CID | 832 | 860 | 844 | 886 | 883 | ||||||||||||||
CISD | 840 | 864 | 853 | 890 | 885 | |||||||||||||||
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 | 860 | 880 | 872 | 906 | 924 | 917 | 902 | 917 | 912 | 917 | 909 | 911 | 898 | 907 | |||||
QCISD(T) | 913 | 925 | 916 | 918 | 903 | 913 | ||||||||||||||
Coupled Cluster | CCD | 840 | 871 | 852 | 898 | 915 | 910 | 894 | 910 | 908 | 909 | 902 | 908 | 893 | 905 | |||||
CCSD | 903 | 913 | 906 | 909 | 907 | 895 | 905 | |||||||||||||
CCSD=FULL | 904 | 914 | 907 | 915 | 909 | 897 | 912 | 877 | ||||||||||||
CCSD(T) | 913 | 924 | 916 | 917 | 913 | 903 | 912 | 912 | ||||||||||||
CCSD(T)=FULL | 913 | 924 | 917 | 923 | 916 | 904 | 919 | 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 | 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 | 761 | 811 | 759 | 810 | 753 | 759 | 827 | ||
density functional | B3LYP | 867 | 894 | 868 | 893 | 873 | 878 | 908 | ||
PBEPBE | 903 | |||||||||
Moller Plesset perturbation | MP2 | 846 | 887 | 851 | 892 | 846 | 851 | 912 |