TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.109 | 2.487 eV |
| ▸ | S2 | A" | 0.003 | 2.738 eV |
| ▸ | S3 | A' | 0.006 | 3.518 eV |
| ▸ | S4 | A' | 0.009 | 3.746 eV |
| ▸ | S5 | A' | 0.026 | 3.945 eV |
| ▸ | S6 | A' | 0.271 | 4.779 eV |
| ▸ | S7 | A" | 0.003 | 4.853 eV |
| ▸ | S8 | A' | 2.003 | 4.856 eV |
| ▸ | S9 | A' | 2.768 | 4.969 eV |
| ▸ | S10 | A' | 0.026 | 5.015 eV |
| ▸ | S11 | A" | 0.000 | 5.042 eV |
| ▸ | S12 | A' | 0.001 | 5.443 eV |
| ▸ | S13 | A" | 0.000 | 5.455 eV |
| ▸ | S14 | A' | 0.015 | 5.485 eV |
| ▸ | S15 | A' | 0.019 | 5.726 eV |
| ▸ | S16 | A' | 0.020 | 5.863 eV |
| ▸ | S17 | A" | 0.000 | 5.925 eV |
| ▸ | S18 | A' | 0.123 | 5.977 eV |
| ▸ | S19 | A' | 0.008 | 6.105 eV |
| ▸ | S20 | A' | 0.046 | 6.159 eV |
| ▸ | S21 | A" | 0.000 | 6.205 eV |
| ▸ | S22 | A" | 0.000 | 6.358 eV |
| ▸ | S23 | A" | 0.001 | 6.395 eV |
| ▸ | S24 | A' | 0.139 | 6.398 eV |
| ▸ | S25 | A" | 0.001 | 6.417 eV |
| ▸ | S26 | A' | 0.104 | 6.463 eV |
| ▸ | S27 | A" | 0.000 | 6.530 eV |
| ▸ | S28 | A" | 0.000 | 6.644 eV |
| ▸ | S29 | A' | 0.036 | 6.651 eV |
| ▸ | S30 | A' | 0.015 | 6.744 eV |
| ▸ | S31 | A" | 0.000 | 6.790 eV |
| ▸ | S32 | A' | 0.000 | 6.992 eV |
| ▸ | S33 | A" | 0.000 | 7.075 eV |
| ▸ | S34 | A" | 0.000 | 7.087 eV |
| ▸ | S35 | A' | 0.105 | 7.088 eV |
| ▸ | S36 | A' | 0.025 | 7.134 eV |
| ▸ | S37 | A' | 0.001 | 7.185 eV |
| ▸ | S38 | A" | 0.000 | 7.253 eV |
| ▸ | S39 | A' | 0.013 | 7.290 eV |
| ▸ | S40 | A" | 0.000 | 7.298 eV |
| ▸ | S41 | A" | 0.001 | 7.322 eV |
| ▸ | S42 | A' | 0.005 | 7.340 eV |
| ▸ | S43 | A" | 0.001 | 7.346 eV |
| ▸ | S44 | A' | 0.004 | 7.438 eV |
| ▸ | S45 | A' | 0.042 | 7.498 eV |
| ▸ | S46 | A' | 0.026 | 7.562 eV |
| ▸ | S47 | A" | 0.000 | 7.591 eV |
| ▸ | S48 | A" | 0.000 | 7.621 eV |
| ▸ | S49 | A" | 0.000 | 7.644 eV |
| ▸ | S50 | A" | 0.000 | 7.709 eV |
| ▸ | S51 | A' | 0.032 | 7.743 eV |
| ▸ | S52 | A" | 0.003 | 7.800 eV |
| ▸ | S53 | A' | 0.042 | 7.821 eV |
| ▸ | S54 | A' | 0.126 | 7.852 eV |
| ▸ | S55 | A" | 0.000 | 7.858 eV |
| ▸ | S56 | A" | 0.003 | 7.870 eV |
| ▸ | S57 | A' | 0.019 | 7.878 eV |
| ▸ | S58 | A" | 0.003 | 7.919 eV |
| ▸ | S59 | A' | 0.037 | 7.995 eV |
| ▸ | S60 | A" | 0.000 | 8.004 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23901.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:02:18
Added 2026-09-10 21:11:35
Legacy ID None
System
Full Name Anthra[2,3-g]cinnoline
Short Name diazapentacene
PubChem CID 89701111
Formula C20H12N2
Mass 280.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1637 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix