Anharmonic force fields of HClO4 and Cl2O7

A. Daniel Boese and Jan M.L. Martin

Journal of Molecular Structure (Jean Demaison Festschrift)

Supporting Information

• Cartesian geometries (XMol .xyz format) for Cl2O7 at various levels of theory
• Cartesian geometries (XMol .xyz format) for HClO4 at various levels of theory
• harmonic frequencies for Cl2O7 at various levels of theory
• harmonic frequencies for HClO4 at various levels of theory
• Reference geometries for anharmonic analysis: HClO4; Cl2O7
• Hessian matrix in Cartesian coordinates (SPECTRO format): HClO4; Cl2O7
• Third derivatives in dimensionless normal coordinates (SPECTRO format): HClO4; Cl2O7
• Fourth derivatives in dimensionless normal coordinates (SPECTRO format): HClO4; Cl2O7
• Anharmonicity constants and other salient results of anharmonic force field analysis: HClO4; Cl2O7

E.O.E. Comments and questions to daniel.boese@weizmann.ac.il, comartin@wicc.weizmann.ac.il