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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 | |
---|---|---|---|---|
dichloromethylene | CCl2 | → | CHCl2+ | dichloromethyl cation |
Bonding changes |
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Bond type H-C gained 1 |
composite | G3B3 | 870 |
---|---|---|
G4 | 834 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 880 | 783 | 849 | 812 | 859 | 864 | 857 | 854 | 860 | 868 | 869 | 856 | 851 | 867 | 869 | 847 | 865 | 866 |
density functional | BLYP | 895 | 803 | 862 | 829 | 870 | 874 | 859 | 859 | 863 | 873 | 859 | 868 | 847 | |||||
B1B95 | 904 | 870 | 834 | 878 | 875 | 869 | 866 | 870 | 877 | 862 | 876 | 857 | |||||||
B3LYP | 894 | 808 | 869 | 834 | 874 | 878 | 866 | 865 | 869 | 877 | 873 | 867 | 863 | 873 | 853 | 870 | |||
B3LYPultrafine | 874 | 866 | 873 | 870 | |||||||||||||||
B3PW91 | 896 | 813 | 874 | 842 | 880 | 884 | 875 | 874 | 878 | 883 | 868 | 881 | 862 | ||||||
mPW1PW91 | 895 | 817 | 874 | 842 | 884 | 888 | 879 | 877 | 878 | 883 | 872 | 884 | 862 | ||||||
M06-2X | 860 | 860 | |||||||||||||||||
PBEPBE | 901 | 808 | 868 | 836 | 875 | 879 | 867 | 866 | 870 | 877 | 863 | 873 | 854 | 869 | |||||
PBEPBEultrafine | 875 | ||||||||||||||||||
PBE1PBE | 878 | ||||||||||||||||||
HSEh1PBE | 812 | 878 | 873 | 877 | |||||||||||||||
TPSSh | 878 | 873 | 882 | 879 | |||||||||||||||
wB97X-D | 872 | 877 | 872 | 874 | 872 | 986 | 878 | 877 | |||||||||||
B97D3 | 810 | 885 | 878 | 881 | 885 | 879 | 885 | 882 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 959 | 823 | 878 | 849 | 887 | 906 | 883 | 881 | 900 | 880 | 892 | 881 | 882 | 861 | ||||
MP2=FULL | 823 | 879 | 850 | 889 | 908 | 897 | 883 | 902 | 883 | 891 | 863 | ||||||||
MP3 | 877 | 896 | |||||||||||||||||
MP3=FULL | 879 | 889 | |||||||||||||||||
MP4 | 806 | 882 | 876 | ||||||||||||||||
B2PLYP | 878 | 874 | |||||||||||||||||
Configuration interaction | CID | 810 | 871 | 836 | 876 | 871 | |||||||||||||
CISD | 811 | 871 | 838 | 877 | 872 | ||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 809 | 869 | 837 | 876 | 895 | 885 | 871 | 890 | 871 | |||||||||
QCISD(T) | 876 | ||||||||||||||||||
Coupled Cluster | CCD | 808 | 869 | 834 | 874 | 893 | 883 | 869 | 869 | ||||||||||
CCSD | 876 | ||||||||||||||||||
CCSD(T) | 877 | 872 | |||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 796 | 844 | 799 | 846 | 789 | 799 | 870 | ||
density functional | B3LYP | 808 | 850 | 812 | 853 | 819 | 826 | 876 | ||
PBEPBE | 875 | |||||||||
Moller Plesset perturbation | MP2 | 827 | 857 | 831 | 858 | 831 | 835 | 884 |