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. 2016 Oct 20;8(10):371. doi: 10.3390/polym8100371

Table A3.

Calculated energies in THF for (HStLi)2(1-a), HStLi(2-a) and (2-c).

Structure designation a System Symmetry Electronic energy ZP-Corrected El. energy Enthalpy at 25 °C Free energy at 25 °C
Hartree Hartree Hartree Hartree
[1-a], 17-c (HStLi)2 Ci −635.373761 −635.080347 −635.061090 −635.125151
[2-a], 18-f HStLi C1 −317.672857 −317.528007 −317.518318 −317.560874
[2-c], 18-c HStLi C1 −317.670111 −317.524826 −317.515252 −317.557286

a [n-x] means the structure in THF corresponding to the structure n-x in the gas phase.