THE EVALUATION OF PROTONATION ENERGY OF MOLECULES IN TERMS OF QUANTUM THEORETICAL DESCRIPTORS - Theoretical and Computational Research in the 21st Century - page 224

TABLE 10.6 (Continued)

Name Experimental P.A Calculated P.A R 2

2-(methylthio)-pyridine 9.626725 9.53136835

2-chloro-6-methylpyridine 9.496634 9.5342994

2-chloro-4-methylpyridine 9.479289 9.51421841

4-chloropyridine 9.444598 9.43047573

4-Fluoropyridine 9.392562 9.53212685

2-chloro-6-methoxypyridine 9.362207 9.45240344

3-bromopyridine 9.327516 9.45856933

2-chloropyridine 9.297162 9.45612427

3-chloropyridine 9.314507 9.44773003

2-bromopyridine 9.310171 9.46820189

TABLE 10.7 Experimental PA (eV), calculated PA (eV), and R 2 for the Set 6

Name Experimental PA Calculated PA R 2

Glycine 9.175744 9.324845 0.88

Alanine 9.314508 9.33187

Cysteine 9.292826 9.386151

Serine 9.379553 9.445344

Tryptophan 9.774162 9.822751

Tyrosine 9.639735 9.639794

Methionine 9.600708 9.660442

glutamic acid 9.388226 9.391748

(2S,3R) threonine 9.474953 9.431556

aspartic acid 9.396899 9.340133