Table 5. ETS–NOCV Results of the Optimized Adducts between the NDI and Various Molecules in kcal mol–1.
| entry | molecule | ΔEint | EPauli | Vele | Eoi | Edis |
|---|---|---|---|---|---|---|
| 1 | ethane | –4.79 | 6.4 | –2.15 (19%) | –1.9 (17%) | –7.14 (64%) |
| 2 | hexane | –8.96 | 11.65 | –4.35 (21%) | –3.28 (16%) | –12.98 (63%) |
| 3 | 2-methyl-pentane | –8.45 | 11.22 | –3.93 (20%) | –3.19 (16%) | –12.55 (64%) |
| 4 | 3-methyl-pentane | –9.28 | 12.81 | –4.61 (21%) | –3.59 (16%) | –13.89 (63%) |
| 5 | 2,2-dimethyl-butane | –8.21 | 11.36 | –4.03 (21%) | –3.31 (17%) | –12.23 (62%) |
| 6 | 2,3-dimethyl-butane | –9.06 | 12.32 | –4.40 (21%) | –3.48 (16%) | –13.50 (63%) |
| 7 | tetradecane | –13.36 | 17.22 | –7.51 (25%) | –4.88 (16%) | –18.19 (59%) |
| 8 | NDI | –24.52 | 28.25 | –11.5 (22%) | –8.31 (16%) | –32.96 (62%) |