THE EVALUATION OF PROTONATION ENERGY OF MOLECULES IN TERMS OF QUANTUM THEORETICAL DESCRIPTORS - Theoretical and Computational Research in the 21st Century - page 221

TABLE 10.2 (Continued)

Molecule Experimental PA Calculated PA R 2

Pentane* 6.86533 7.13276

Hexane* 7.01407 7.37095

Note: *PA calculated by Wróblewski et al. (2007)

TABLE 10.3 Experimental PA (eV), calculated PA (eV), and R 2 for the Set 2

Molecule Experimental PA Calculated PA R 2

Formaldehyde 7.38916 7.90889 0.817

Formic acid 7.68837 8.13938

Methanol 7.81846 8.57263

Ketene 8.55564 8.96532

Acetaldehyde 7.9659 8.34277

Ethanol 8.04829 8.57857

Acetic acid 8.12201 8.55023

Acetone 8.41254 8.90774

Propanol 8.15236 8.47112

Propionic acid 8.26077 8.50291

Methyl acetate 8.28679 8.61904

Butanol 8.17838 8.46674

TABLE 10.4

Experimental PA (eV), calculated PA (eV), and R 2 for the Set 3

Molecule Experimental PA Calculated PA R 2