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. 2019 May 24;9(29):16366–16374. doi: 10.1039/c9ra02558h

Thermal parameters (hartree per particle) of IA, IB, IC, ID and IEa.

Parameter IA IB IC ID IE
E corr 0.752451 0.809630 0.866701 0.923748 1.038004
ZPVE −2034.600163 −2113.167181 −2191.734306 −2270.301442 −2427.435932
E tot −2034.554664 −2113.119003 −2191.683399 −2270.247803 −2427.376020
H −2034.553720 −2113.118058 −2191.682454 −2270.246859 −2427.375075
G −2034.691970 −2113.262393 −2191.833640 −2270.404840 −2427.549529
ΔH 392.82136 314.25702 235.69262 157.12822 0
a

ZPVE: sum of electronic and zero-point energies; Etot: sum of electronic and thermal energies; H: sum of electronic and thermal enthalpies; G: sum of electronic and thermal free energies.