Calculating Heat of Formation Values of Energetic Compounds: A Comparative Study
Table 3
Statistical comparison of alternative experimental gas-phase heat of formation values with values calculated using several theoretical approaches.
T1
(kcal/mol)
DFT Atomic and Group contribution
(kcal/mol)
DFT isodesmic
(kcal/mol)
Group Add.
(kcal/mol)
PM7 (kcal/mol)
RM1
(kcal/mol)
rms deviation
2.9
3.3
1.5
5.5 (3.5)
12.0 (5.4)
12.2 (4.5)
MAE
2.3
2.4
1.1
3.1 (2.3)
7.3 (4.2)
6.8 (3.6)
Max. Dev. (kcal/mol)
6.9
9.9
3.8
21.2 (11.5)
53.9 (13.2)
58.9 (12.0)
Number of values 2.0 kcal/mol
23
23
37
23
13
14
Number of values 3.0 kcal/mol
31
33
42
25
18
19
Number of values 4.0 kcal/mol
38
37
45
28
21
21
0.99648
0.99477
0.99884
0.98549 (0.99353)
0.92435 (0.98574)
0.92367 (0.9889)
Values in parentheses represent data in which values for compounds having deviations from experiment greater than 14.0 kcal/mol were omitted. See text for explanation.
