Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods
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DOI: 10.1007/s11224-019-01352-7
Abstract: The enthalpies of formation and isomerization energies of P4Sn molecular cages are not experimentally (or theoretically) well known. We obtain accurate enthalpies of formation and isomerization energies for P4Sn cages (n = 3, 4, 5,… read more here.
Keywords: high level; initio methods; level; p4s6 ... See more keywords