TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.119 | 3.068 eV |
| ▸ | S2 | — | 0.129 | 3.479 eV |
| ▸ | S3 | — | 0.879 | 4.253 eV |
| ▸ | S4 | — | 0.387 | 4.460 eV |
| ▸ | S5 | — | 0.054 | 4.546 eV |
| ▸ | S6 | — | 0.045 | 4.678 eV |
| ▸ | S7 | — | 1.861 | 4.982 eV |
| ▸ | S8 | — | 0.357 | 5.350 eV |
| ▸ | S9 | — | 0.579 | 5.439 eV |
| ▸ | S10 | — | 0.257 | 5.515 eV |
| ▸ | S11 | — | 0.000 | 5.574 eV |
| ▸ | S12 | — | 0.227 | 5.686 eV |
| ▸ | S13 | — | 0.001 | 5.867 eV |
| ▸ | S14 | — | 0.147 | 6.026 eV |
| ▸ | S15 | — | 0.032 | 6.134 eV |
| ▸ | S16 | — | 0.033 | 6.188 eV |
| ▸ | S17 | — | 0.014 | 6.205 eV |
| ▸ | S18 | — | 0.021 | 6.268 eV |
| ▸ | S19 | — | 0.011 | 6.288 eV |
| ▸ | S20 | — | 0.027 | 6.331 eV |
| ▸ | S21 | — | 0.011 | 6.451 eV |
| ▸ | S22 | — | 0.003 | 6.502 eV |
| ▸ | S23 | — | 0.008 | 6.546 eV |
| ▸ | S24 | — | 0.037 | 6.595 eV |
| ▸ | S25 | — | 0.015 | 6.611 eV |
| ▸ | S26 | — | 0.005 | 6.626 eV |
| ▸ | S27 | — | 0.018 | 6.637 eV |
| ▸ | S28 | — | 0.003 | 6.710 eV |
| ▸ | S29 | — | 0.048 | 6.746 eV |
| ▸ | S30 | — | 0.026 | 6.797 eV |
| ▸ | S31 | — | 0.166 | 6.815 eV |
| ▸ | S32 | — | 0.004 | 6.896 eV |
| ▸ | S33 | — | 0.007 | 6.929 eV |
| ▸ | S34 | — | 0.105 | 7.040 eV |
| ▸ | S35 | — | 0.008 | 7.073 eV |
| ▸ | S36 | — | 0.011 | 7.124 eV |
| ▸ | S37 | — | 0.007 | 7.162 eV |
| ▸ | S38 | — | 0.014 | 7.210 eV |
| ▸ | S39 | — | 0.032 | 7.346 eV |
| ▸ | S40 | — | 0.010 | 7.413 eV |
| ▸ | S41 | — | 0.001 | 7.434 eV |
| ▸ | S42 | — | 0.004 | 7.450 eV |
| ▸ | S43 | — | 0.013 | 7.498 eV |
| ▸ | S44 | — | 0.015 | 7.539 eV |
| ▸ | S45 | — | 0.004 | 7.568 eV |
| ▸ | S46 | — | 0.004 | 7.586 eV |
| ▸ | S47 | — | 0.004 | 7.634 eV |
| ▸ | S48 | — | 0.005 | 7.674 eV |
| ▸ | S49 | — | 0.009 | 7.719 eV |
| ▸ | S50 | — | 0.062 | 7.733 eV |
| ▸ | S51 | — | 0.043 | 7.760 eV |
| ▸ | S52 | — | 0.002 | 7.784 eV |
| ▸ | S53 | — | 0.010 | 7.805 eV |
| ▸ | S54 | — | 0.028 | 7.820 eV |
| ▸ | S55 | — | 0.018 | 7.876 eV |
| ▸ | S56 | — | 0.008 | 7.882 eV |
| ▸ | S57 | — | 0.002 | 7.912 eV |
| ▸ | S58 | — | 0.006 | 7.968 eV |
| ▸ | S59 | — | 0.005 | 7.977 eV |
| ▸ | S60 | — | 0.008 | 8.028 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23934.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:57:32
Added 2026-09-10 21:21:14
Legacy ID None
System
Full Name 1,2-Dihydroanthra[2,3-g]cinnoline
Short Name dihydrodiazapentacene
PubChem CID 87813504
Formula C20H14N2
Mass 282.3 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1671 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix