| Compound |
EHOMO (a.u) |
ELUMO (a.u) |
E (a.u) |
µ (D) |
T.E
(a.u) |
χ
(a.u) |
η
(a.u) |
σ (a.u)-1 |
Pi
(a.u) |
S
(a.u)-1 |
ω (a.u) |
ΔNmax |
| HL1 |
-0.327 |
0.048 |
0.375 |
5.358 |
-1491.580 |
0.139 |
0.188 |
5.333 |
-0.139 |
2.667 |
0.052 |
0.744 |
| HL2 |
-0.337 |
0.047 |
0.384 |
4.554 |
-1416.775 |
0.145 |
0.192 |
5.208 |
-0.145 |
2.604 |
0.055 |
0.755 |
| HL3 |
-0.348 |
0.044 |
0.432 |
3.950 |
-1377.752 |
0.152 |
0.196 |
5.102 |
-0.152 |
2.551 |
0.059 |
0.776 |
| HL4 |
-0.355 |
0.034 |
0.389 |
2.001 |
-1836.627 |
0.161 |
0.195 |
5.141 |
-0.161 |
2.571 |
0.066 |
0.825 |
| HL5 |
-0.367 |
-0.004 |
0.363 |
3.712 |
-1581.099 |
0.186 |
0.182 |
5.509 |
-0.186 |
2.755 |
0.095 |
1.022 |
|
