Table 12.
system | MOSCA [kJ/mol] | system | MOSCA [kJ/mol] |
(63) |
255.7(si) 257.5(re) 1.8a |
(351) |
264.3(si) 264.2(re) −0.1a |
(352) |
255.5(si) 248.8(re) −6.7a |
(353) |
233.7(si) 235.6(re) 1.9a |
(354) |
188.4(si)b 197.6(re)b 9.2a |
(355) |
180.0(si)b 183.7(re)b 3.7a |
(356) |
233.7(si)b 227.3(re)b −6.4a |
(357) |
223.3(si)b 231.2(re)b 7.9a |
aΔMOSCAre-si; bwithout PCM calculation.