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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| A | B | C |
|---|---|---|
| 10.35600 | 0.86560 | 0.82700 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rOH | 0.950 | 1 | 3 | 1962Red/Ols:1311 | |||
| rOO | 1.475 | 1 | 2 | 1962Red/Ols:1311 | |||
| aHOO | 94.8 | 2 | 1 | 3 | 1962Red/Ols:1311 | ||
| dHOOH | 119.8 | 3 | 1 | 2 | 4 | 1962Red/Ols:1311 | |
| Bond Type | Count |
|---|---|
| H-O | 2 |
| O-O | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.0000 | 0.7375 | -0.0528 |
| O2 | 0.0000 | -0.7375 | -0.0528 |
| H3 | 0.8190 | 0.8170 | 0.4220 |
| H4 | -0.8190 | -0.8170 | 0.4220 |
| O1 | O2 | H3 | H4 | |
|---|---|---|---|---|
| O1 | 1.4750 | 0.9500 | 1.8201 | |
| O2 | 1.4750 | 1.8201 | 0.9500 | |
| H3 | 0.9500 | 1.8201 | 2.3137 | |
| H4 | 1.8201 | 0.9500 | 2.3137 |
| squib | reference | DOI |
|---|---|---|
| 1962Red/Ols:1311 | Redington, R. L., Olson, W. B., Cross, P. C., Studies of Hydrogen Peroxide: The Infrared Spectrum and the Internal Rotation Problem, J. of Chem. Phys., Vol. 36 #5 pg. 1311-1326 | 10.1063/1.1732733 |
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