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| Compound | E 0 a/a.u. | G corr a/a.u. | G tot a/a.u. |
|---|---|---|---|
| [PdBnCl(PPh3)(OH2)] | −1970.727043 | +0.356655 | −1970.370388 |
| PPh3 | −1036.322130 | +0.227447 | −1036.094683 |
| [Pd(Bz)Cl(PPh3)(OH2)] (+PPh3) | −3006.465071 | ||
| [PdBnCl(PPh3)2] | −2930.603622 | +0.587757 | −2930.015865 |
| H2O | −76.419737 | +0.003052 | −76.416685 |
| [PdBnCl(PPh3)2] (+H2O) | −3006.432550 |
E 0: total electronic energy, Gcorr: thermal correction to Gibbs free energy, Gtot: sum of electronic and thermal free energies.
