Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
H2O+ | water cation |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rOH | 0.958 | 1979Hoy/Bun:1 | re | 1 | 2 | ||
rOH | 0.999 | 1992Hue/Pur:5977 | 1 | 2 | |||
aHOH | 104.5 | 1979Hoy/Bun:1 | equilibrium | 2 | 1 | 3 | |
aHOH | 109.3 | 1992Hue/Pur:5977 | 2 | 1 | 3 | ||
rOH | 0.958 | 1979Hoy/Bun:1 | re | 1 | 2 | ||
rOH | 0.999 | 1992Hue/Pur:5977 | 1 | 2 | |||
aHOH | 104.5 | 1979Hoy/Bun:1 | equilibrium | 2 | 1 | 3 | |
aHOH | 109.3 | 1992Hue/Pur:5977 | 2 | 1 | 3 |
squib | reference |
---|---|
1979Hoy/Bun:1 | AR Hoy, PR Bunker, "A precise Solution of the Rotation Beninding Schrodinger Equation for a Triatomic Molecule with Application to the Water Molecule" J. Molecular Spectroscopy 74, 1-8, 1979 |
1992Hue/Pur:5977 | TR Huet, CJ Pursell, WC Ho, BM Dinelli, and T Oka "Infrared spectroscopy and equilibrium structure of H2O + (X̃ 2B1)" J. Chem. Phys. 97, 5977 (1992) |