Computed [zindo (singlet or triplet, n states = 10)] singlet (ES) and triplet (ET) energies, oscillator strength (f), dipole moment (μ) and singlet–triplet energy difference (ΔES–T) of TPA-DEPVI from NTOs.
| Energy level | E S (eV) | Oscillator strength (f) | μ (D) | NTO Transitions | E T (eV) | ΔES–T (eV) | NTO Transitions |
|---|---|---|---|---|---|---|---|
| 1 | 0.57 | 0.3108 | 2.3747 |
|
0.25 | 0.32 |
|
| 2 | 1.20 | 0.0017 | 0.6377 |
|
0.57 | 0.63 |
|
| 3 | 1.31 | 0.0740 | 0.8996 |
|
1.61 | 0.30 |
|
| 4 | 1.93 | 0.1036 | 2.3864 |
|
1.86 | 0.07 |
|
| 5 | 2.12 | 0.0693 | 1.0767 |
|
2.01 | 0.11 |
|
| 6 | 2.43 | 0.0234 | 1.7652 |
|
2.10 | 0.33 |
|
| 7 | 2.58 | 0.0669 | 0.8435 |
|
2.13 | 0.45 |
|
| 8 | 2.76 | 0.0004 | 0.5623 |
|
2.18 | 0.58 |
|
| 9 | 2.91 | 0.0012 | 1.2258 |
|
2.50 | 0.41 |
|
| 10 | 2.99 | 0.0123 | 1.8824 |
|
2.60 | 0.39 |
|