✦ LIBER ✦

Is elemental sulfur responsible for high sulfur coal?

Book ID: 107885983
Publisher: Elsevier Science
Year: 1995
Weight: 177 KB
Volume: 36
Category: Article
ISSN: 0140-6701
DOI: 10.1016/0140-6701(95)80025-5

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The old 2 TS SO shown there (located with the option opt = loose in Gaussian 03) and the new one (reoptimized with the default convergence criterion; see also the Supporting Information) are both given below, along with their frequencies and relative energies (B3LYP/LACVP\*\* level). The large imagi