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 | |
---|---|---|---|---|
aluminum monohydride | AlH | → | AlH2+ | aluminum dihydride cation |
Bonding changes |
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Bond type H-Al changed by +1 |
composite | G1 | 822 |
---|---|---|
G2MP2 | 821 | |
G4 | 794 |
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 | 1189 | 832 | 819 | 832 | 836 | 835 | 833 | 837 | 838 | 835 | 832 | 836 | 838 | 832 | 837 | 838 | 837 | ||
density functional | LSDA | 1161 | 785 | 786 | 781 | 784 | 787 | 786 | 786 | 789 | 790 | 785 | 790 | 785 | ||||||
BLYP | 815 | 817 | 811 | 816 | 820 | 818 | 817 | 821 | 822 | 816 | 822 | |||||||||
B1B95 | 1195 | 822 | 813 | 820 | 824 | 822 | 821 | 825 | 826 | 820 | 826 | 820 | ||||||||
B3LYP | 1191 | 817 | 821 | 813 | 820 | 823 | 822 | 821 | 825 | 826 | 824 | 819 | 825 | 826 | 819 | 826 | 826 | |||
B3LYPultrafine | 820 | 826 | ||||||||||||||||||
B3PW91 | 821 | 825 | 816 | 824 | 827 | 826 | 826 | 829 | 830 | 825 | 830 | |||||||||
mPW1PW91 | 1166 | 821 | 824 | 815 | 825 | 828 | 827 | 827 | 829 | 829 | 826 | 831 | ||||||||
M06-2X | 814 | 806 | ||||||||||||||||||
PBEPBE | 810 | 813 | 806 | 813 | 816 | 814 | 815 | 818 | 818 | 813 | 818 | |||||||||
PBE1PBE | 818 | |||||||||||||||||||
HSEh1PBE | 814 | 818 | 820 | 824 | ||||||||||||||||
TPSSh | 835 | 837 | 842 | 842 | ||||||||||||||||
wB97X-D | 835 | 831 | 833 | 835 | 835 | 833 | 836 | 836 | ||||||||||||
B97D3 | 833 | 835 | 837 | 840 | 840 | 840 | 841 | 842 | ||||||||||||
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 | 825 | 823 | 821 | 822 | 837 | 835 | 823 | 839 | 832 | 836 | 829 | 833 | 828 | 833 | |||||
MP2=FULL | 824 | 821 | 835 | 834 | 821 | 837 | 829 | |||||||||||||
MP3 | 816 | |||||||||||||||||||
MP3=FULL | 815 | 828 | ||||||||||||||||||
MP4 | 820 | 813 | ||||||||||||||||||
B2PLYP | 820 | 826 | ||||||||||||||||||
Configuration interaction | CID | 812 | 814 | |||||||||||||||||
CISD | 811 | 813 | ||||||||||||||||||
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 | 819 | 811 | 825 | 824 | 813 | 830 | 818 | 825 | |||||||||||
QCISD(T) | 810 | 817 | 823 | |||||||||||||||||
Coupled Cluster | CCD | 819 | 811 | 825 | 824 | 813 | 818 | 825 | ||||||||||||
CCSD | 811 | |||||||||||||||||||
CCSD(T) | 817 | 823 | ||||||||||||||||||
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 | 821 | 831 | 823 | 828 | 819 | 820 | 837 | ||
density functional | B3LYP | 820 | 827 | 821 | 826 | 816 | 817 | 824 | ||
PBEPBE | 818 | |||||||||
Moller Plesset perturbation | MP2 | 822 | 817 | 823 | 814 | 819 | 824 | 834 |