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Volumn 114, Issue 50, 2010, Pages 13093-13103

High-accuracy thermochemistry of atmospherically important fluorinated and chlorinated methane derivatives

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINATED METHANE; ENTROPY VALUE; EXPERIMENTAL UNCERTAINTY; HEAT OF FORMATION; HIGH-ACCURACY; HIGH-PRECISION; QUANTUM CHEMICAL CALCULATIONS; STANDARD ENTHALPY OF FORMATION;

EID: 78650366493     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105268m     Document Type: Article
Times cited : (85)

References (111)
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    • Kállay, M.1
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    • note
    • 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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    • note
    • 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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    • note
    • 298 ° with the temperature correction obtained in this study.
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    • note
    • 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.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.