Table 3 The quantum chemical parameters of two conformers (N1 and N2) of Niacin at B3LYP/6-311G** level
| Â | N1 | N2 | Â | N1 | N2 |
|---|---|---|---|---|---|
H (-I) (eV) | − 7.358 | − 7.362 |  | − 7.356 | − 7.360 |
L (-A) (eV) | − 1.908 | − 1.900 |  | − 1.906 | − 1.899 |
ΔE (L–H) (eV) | 5.450 | 5.461 |  | 5.450 | 5.461 |
µ (eV) | − 4.633 | − 4.631 |  | − 4.631 | − 4.629 |
η (eV) | 2.725 | 2.731 |  | 2.725 | 2.730 |
ω (eV) | 3.939 | 3.927 |  | 3.935 | 3.925 |
ω+ (au) | 0.072 | 0.072 |  | 0.072 | 0.072 |
ω− (au) | 0.242 | 0.242 |  | 0.242 | 0.242 |
Δεback-donat. (eV) | − 0.681 | − 0.683 |  | − 0.681 | − 0.683 |
ΔNmax (eV) | 1.700 | 1.696 |  | 1.700 | 1.696 |