Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/95301
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dc.titleThermochemistry of hydrochlorofluoromethanes revisited: A theoretical study with the Gaussian-3 (G3) procedure
dc.contributor.authorMa, N.L.
dc.contributor.authorLau, K.-C.
dc.contributor.authorChien, S.-H.
dc.contributor.authorLi, W.-K.
dc.date.accessioned2014-10-16T08:46:12Z
dc.date.available2014-10-16T08:46:12Z
dc.date.issued1999-09-24
dc.identifier.citationMa, N.L.,Lau, K.-C.,Chien, S.-H.,Li, W.-K. (1999-09-24). Thermochemistry of hydrochlorofluoromethanes revisited: A theoretical study with the Gaussian-3 (G3) procedure. Chemical Physics Letters 311 (3-4) : 275-280. ScholarBank@NUS Repository.
dc.identifier.issn00092614
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95301
dc.description.abstractThe heats of formation (ΔfH), ionization energies (IEs), proton affinities (PAs) and acidities of hydrochlorofluoromethanes (HCFMs) are calculated using the newly developed Gaussian-3 (G3) procedure, using MP2/6-31G(d) geometries and zero-point energies. Good overall agreement between G3 and experimental values are observed except major discrepancies found for five experimental values: the PAs of CH2F2, CHF3 and CF3Cl as well as the acidities of CH2F2 and CHF2Cl. Ignoring these five values, the agreement between the G3 results and the experimental data (in terms of mean-absolute-deviation) are within 4 kJ mol-1 for ΔfH, 0.11 eV (11 kJ mol-1) for IEs, 1 kJ mol-1 for PAs and 8 kJ mol-1 for acidities.
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.description.sourcetitleChemical Physics Letters
dc.description.volume311
dc.description.issue3-4
dc.description.page275-280
dc.description.codenCHPLB
dc.identifier.isiutNOT_IN_WOS
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