Re-evaluation of the standard thermochemical properties of the Al 2 cluster on the basis of CBS thermochemistry of isogyric reactions and correlation dependencies
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DOI: 10.1016/j.comptc.2018.03.001
Abstract: Abstract In the present study, the value of ΔfHo298.15(3Al2(3Πu))atom = 518.4, 521, 521.4, 521.3 and 517.7 kJ/mol have been calculated using, respectively, CBS-QB3, ROCBS-QB3, W1U, W1RO and CBS-Q approaches. The slightly lower values of ΔfHo298.15(3Al2)isog = 495 ± 15, 513 ± 7, 503 ± 17, 513 ± 9… read more here.
Keywords: basis; cbs; qb3; correlation ... See more keywords