Introducing phase transitions to quantum chemistry: from Trouton's rule to first principles vaporization entropies.
Spickermann C, Lehmann SB, Kirchner B.
Spickermann C, et al. Among authors: kirchner b.
J Chem Phys. 2008 Jun 28;128(24):244506. doi: 10.1063/1.2937894.
J Chem Phys. 2008.
PMID: 18618941
Different electronic structure methods are compared and the influences of basis set size and of cooperative effects are discussed. In line with a previous study on the subject [B. Kirchner, J. Chem. Phys. 123, 204116 (2005)], we find that the neglect of cooperativit …
Different electronic structure methods are compared and the influences of basis set size and of cooperative effects are discussed. In line w …