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 | |
---|---|---|---|---|
Methyl phosphine | CH3PH2 | → | CH3PH3+ | methyl phosphine, protonated |
Bonding changes |
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Bond type H-P changed by +1 |
composite | G1 | 848 |
---|---|---|
G2MP2 | 852 | |
G3B3 | 848 | |
G4 | 819 |
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 | 1043 | 799 | 849 | 814 | 859 | 867 | 865 | 860 | 871 | 878 | 868 | 864 | 876 | 879 | 866 | 876 | 879 | 876 | |
density functional | LSDA | 1022 | 815 | 803 | 821 | 824 | 817 | 812 | 816 | 827 | 817 | 819 | 811 | |||||||
BLYP | 1020 | 813 | 839 | 821 | 844 | 849 | 840 | 833 | 839 | 853 | 840 | 843 | 831 | |||||||
B1B95 | 1027 | 838 | 821 | 844 | 826 | 846 | 840 | 846 | 856 | 845 | 849 | 840 | 849 | |||||||
B3LYP | 1023 | 811 | 841 | 820 | 847 | 852 | 846 | 839 | 846 | 857 | 844 | 845 | 850 | 853 | 839 | 849 | 852 | |||
B3LYPultrafine | 847 | 846 | 850 | 849 | ||||||||||||||||
B3PW91 | 1026 | 812 | 840 | 825 | 849 | 854 | 850 | 845 | 852 | 860 | 849 | 855 | 846 | 855 | ||||||
mPW1PW91 | 1027 | 814 | 840 | 824 | 852 | 857 | 852 | 847 | 852 | 860 | 852 | 858 | 847 | |||||||
M06-2X | 831 | 833 | 845 | 840 | 840 | |||||||||||||||
PBEPBE | 1025 | 811 | 835 | 821 | 841 | 846 | 839 | 833 | 839 | 850 | 839 | 842 | 833 | 841 | ||||||
PBEPBEultrafine | 841 | |||||||||||||||||||
PBE1PBE | 845 | |||||||||||||||||||
HSEh1PBE | 808 | 845 | 845 | 851 | ||||||||||||||||
TPSSh | 855 | 856 | 867 | 862 | ||||||||||||||||
wB97X-D | 841 | 851 | 852 | 854 | 852 | 881 | 858 | 858 | ||||||||||||
B97D3 | 866 | |||||||||||||||||||
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 | 1063 | 810 | 842 | 818 | 846 | 861 | 709 | 842 | 859 | 854 | 853 | 848 | 850 | 839 | 846 | ||||
MP2=FULL | 809 | 846 | 862 | 858 | 841 | 859 | 853 | 850 | 854 | 850 | ||||||||||
MP3 | 847 | 719 | ||||||||||||||||||
MP3=FULL | 847 | 860 | ||||||||||||||||||
MP4 | 853 | |||||||||||||||||||
B2PLYP | 846 | 856 | 850 | 848 | ||||||||||||||||
Configuration interaction | CID | 851 | 849 | |||||||||||||||||
CISD | 671 | 851 | ||||||||||||||||||
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 | 816 | 846 | 862 | 858 | 843 | 863 | 856 | 852 | 854 | 851 | |||||||||
QCISD(T) | 845 | 841 | ||||||||||||||||||
Coupled Cluster | CCD | 847 | 843 | 852 | ||||||||||||||||
CCSD | 847 | 856 | 854 | 851 | ||||||||||||||||
CCSD=FULL | 847 | 858 | ||||||||||||||||||
CCSD(T) | 845 | 861 | 841 | |||||||||||||||||
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 | 819 | 861 | 817 | 856 | 814 | 811 | 880 | ||
density functional | B3LYP | 818 | 843 | 813 | 835 | 817 | 818 | 854 | ||
PBEPBE | 845 | |||||||||
Moller Plesset perturbation | MP2 | 819 | 837 | 816 | 831 | 821 | 817 | 854 |