TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.093 | 2.534 eV |
| ▸ | S2 | B1u | 0.002 | 3.043 eV |
| ▸ | S3 | B1g | 0.000 | 3.338 eV |
| ▸ | S4 | B3u | 0.300 | 3.525 eV |
| ▸ | S5 | B1g | 0.000 | 4.458 eV |
| ▸ | S6 | B3g | 0.000 | 4.785 eV |
| ▸ | S7 | Ag | 0.000 | 4.838 eV |
| ▸ | S8 | B2u | 0.023 | 4.927 eV |
| ▸ | S9 | B3u | 4.723 | 4.968 eV |
| ▸ | S10 | B2u | 0.046 | 5.106 eV |
| ▸ | S11 | B1g | 0.000 | 5.336 eV |
| ▸ | S12 | Au | 0.000 | 5.488 eV |
| ▸ | S13 | B2g | 0.000 | 5.607 eV |
| ▸ | S14 | Ag | 0.000 | 5.773 eV |
| ▸ | S15 | B2u | 0.002 | 5.803 eV |
| ▸ | S16 | B1g | 0.000 | 5.903 eV |
| ▸ | S17 | B2u | 0.000 | 5.918 eV |
| ▸ | S18 | B2g | 0.000 | 6.076 eV |
| ▸ | S19 | B3u | 0.203 | 6.123 eV |
| ▸ | S20 | B1u | 0.001 | 6.150 eV |
| ▸ | S21 | Au | 0.000 | 6.236 eV |
| ▸ | S22 | B1u | 0.003 | 6.338 eV |
| ▸ | S23 | Ag | 0.000 | 6.389 eV |
| ▸ | S24 | B2u | 0.388 | 6.456 eV |
| ▸ | S25 | B1g | 0.000 | 6.620 eV |
| ▸ | S26 | B3u | 0.012 | 6.642 eV |
| ▸ | S27 | B3g | 0.000 | 6.793 eV |
| ▸ | S28 | B3g | 0.000 | 6.826 eV |
| ▸ | S29 | Au | 0.000 | 6.833 eV |
| ▸ | S30 | Ag | 0.000 | 6.939 eV |
| ▸ | S31 | Ag | 0.000 | 6.958 eV |
| ▸ | S32 | B1u | 0.000 | 6.962 eV |
| ▸ | S33 | B2u | 0.051 | 7.003 eV |
| ▸ | S34 | B2g | 0.000 | 7.070 eV |
| ▸ | S35 | B3u | 0.029 | 7.116 eV |
| ▸ | S36 | B3g | 0.000 | 7.148 eV |
| ▸ | S37 | B1g | 0.000 | 7.154 eV |
| ▸ | S38 | B2g | 0.000 | 7.284 eV |
| ▸ | S39 | B1g | 0.000 | 7.355 eV |
| ▸ | S40 | B2g | 0.000 | 7.385 eV |
| ▸ | S41 | B2u | 0.073 | 7.451 eV |
| ▸ | S42 | B3u | 0.033 | 7.498 eV |
| ▸ | S43 | Au | 0.000 | 7.514 eV |
| ▸ | S44 | B1g | 0.000 | 7.575 eV |
| ▸ | S45 | B2u | 0.024 | 7.602 eV |
| ▸ | S46 | B3g | 0.000 | 7.625 eV |
| ▸ | S47 | Au | 0.000 | 7.661 eV |
| ▸ | S48 | B3u | 0.102 | 7.672 eV |
| ▸ | S49 | B3g | 0.000 | 7.694 eV |
| ▸ | S50 | Ag | 0.000 | 7.722 eV |
| ▸ | S51 | B1u | 0.011 | 7.733 eV |
| ▸ | S52 | B1u | 0.002 | 7.806 eV |
| ▸ | S53 | B2g | 0.000 | 7.849 eV |
| ▸ | S54 | B3u | 0.372 | 7.884 eV |
| ▸ | S55 | Au | 0.000 | 7.890 eV |
| ▸ | S56 | B1g | 0.000 | 7.920 eV |
| ▸ | S57 | B2g | 0.000 | 7.933 eV |
| ▸ | S58 | B1u | 0.025 | 7.946 eV |
| ▸ | S59 | Au | 0.000 | 8.003 eV |
| ▸ | S60 | B3g | 0.000 | 8.091 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23902.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:47:03
Added 2026-09-10 21:15:52
Legacy ID None
System
Full Name 6,13-Diazapentacene
Short Name dibenzo(b,i)phenazine
PubChem CID 67494
Formula C20H12N2
Mass 280.3 u
Point Group D2h
Orientation xy
Aliases
2,13-diazapentacyclo[12.8.0.0^{3,12}.0^{5,10}.0^{16,21}]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
Dibenz[b,i]phenazin
Dibenzo[b,i]phenazine
Dinaphtazin
Dinaphthazine
s-.beta.,.beta.-Dinaphthazine
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1651 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix