Table 6 Calculated results of standard thermodynamic parameters (\({\Delta }_{f}{H}^{\circ },{\Delta }_{f}{G}^{\circ },{\Delta S}^{\circ },{C}_{v}\)) of the studied systems at the M062X(D3BJ)/cc-pVTZ theoretical level.
Systems | Thermodynamic Parameters | |||
|---|---|---|---|---|
\({\Delta }_{f}{H}^{\circ }\) (kcal/mol) | \({\Delta }_{f}{G}^{\circ }\) (kcal/mol) | \({\Delta S}^{\circ }\) (cal/mol K) | \({C}_{v}\)(cal/mol K) | |
PClH | − 3915.97 | 750,723.82 | 123.49 | 47.12 |
COCl2@PClH | − 13.48 | − 304.98 | 155.77 | 64.61 |
CO2@PClH | − 2,705,832.71 | − 2,705,886.38 | 143.93 | 58.62 |
NO2@PClH | − 4.54 | 8.32 | 146.83 | 59.28 |
SO2@PClH | − 21.95 | − 10.08 | 146.81 | 58.62 |
H2S@PClH | 2.12 | − 37.35 | 146.81 | 58.62 |
