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 |
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.