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We note that, in principle, the ClNO molecule also satisfies our criterion; i.e., the experimental error bar for its heat of formation is lower than 1 kJ/mol. (8) However, we have found that there is a significant discrepancy between the calculated and experimental values, indicating that the reference value might require revision. Thus, this molecule was not considered in our error analysis.
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We note that for the modified HEAT345-(Q) protocol emloyed for the test calculations the corresponding rms values are 0.16 and 0.41 kJ/mol for first-row and chlorine-containing species, respectively. Consequently we propose error bars of 0.3 and 0.8 kJ/mol per first-row and chlorine atoms, respectively, in the case of this protocol. The experimental results are within our error bars for each species of the test set using this definition.
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298 ° with the temperature correction obtained in this study.
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107
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78650380369
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note
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Although the error bar attached to the ATcT result is, in principle, smaller than ours, there is a significant discrepancy between the ATcT and the JPL value. Since our results support the JPL value but it is more accurate than that, our calculation indicates some problem with the current ATcT value.
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