TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1g | 0.000 | 2.253 eV |
| ▸ | S2 | B3u | 0.407 | 2.530 eV |
| ▸ | S3 | B2u | 0.086 | 3.316 eV |
| ▸ | S4 | B2u | 0.012 | 4.015 eV |
| ▸ | S5 | Ag | 0.000 | 4.217 eV |
| ▸ | S6 | B3u | 0.000 | 4.223 eV |
| ▸ | S7 | B1g | 0.000 | 4.374 eV |
| ▸ | S8 | B1g | 0.000 | 4.380 eV |
| ▸ | S9 | B3u | 0.313 | 4.636 eV |
| ▸ | S10 | Ag | 0.000 | 4.806 eV |
| ▸ | S11 | B2u | 1.674 | 4.935 eV |
| ▸ | S12 | Ag | 0.000 | 4.996 eV |
| ▸ | S13 | B1g | 0.000 | 5.037 eV |
| ▸ | S14 | B3u | 1.260 | 5.155 eV |
| ▸ | S15 | B3u | 0.080 | 5.355 eV |
| ▸ | S16 | B2u | 0.043 | 5.410 eV |
| ▸ | S17 | B3g | 0.000 | 5.417 eV |
| ▸ | S18 | B2g | 0.000 | 5.449 eV |
| ▸ | S19 | Ag | 0.000 | 5.575 eV |
| ▸ | S20 | B1g | 0.000 | 5.637 eV |
| ▸ | S21 | B3u | 0.076 | 5.673 eV |
| ▸ | S22 | B2u | 1.006 | 5.743 eV |
| ▸ | S23 | Ag | 0.000 | 5.956 eV |
| ▸ | S24 | B1u | 0.000 | 5.978 eV |
| ▸ | S25 | Ag | 0.000 | 6.033 eV |
| ▸ | S26 | B2u | 0.105 | 6.089 eV |
| ▸ | S27 | B3u | 0.179 | 6.116 eV |
| ▸ | S28 | Au | 0.000 | 6.245 eV |
| ▸ | S29 | B1g | 0.000 | 6.316 eV |
| ▸ | S30 | Ag | 0.000 | 6.388 eV |
| ▸ | S31 | B3g | 0.000 | 6.497 eV |
| ▸ | S32 | Au | 0.000 | 6.530 eV |
| ▸ | S33 | B1g | 0.000 | 6.544 eV |
| ▸ | S34 | Ag | 0.000 | 6.591 eV |
| ▸ | S35 | B3u | 0.200 | 6.592 eV |
| ▸ | S36 | B2g | 0.000 | 6.621 eV |
| ▸ | S37 | B1g | 0.000 | 6.633 eV |
| ▸ | S38 | B3u | 0.527 | 6.675 eV |
| ▸ | S39 | B2u | 0.492 | 6.694 eV |
| ▸ | S40 | B2u | 0.528 | 6.828 eV |
| ▸ | S41 | B1g | 0.000 | 6.837 eV |
| ▸ | S42 | B2g | 0.000 | 6.858 eV |
| ▸ | S43 | B3g | 0.000 | 6.878 eV |
| ▸ | S44 | B2u | 0.412 | 6.963 eV |
| ▸ | S45 | B1u | 0.003 | 7.000 eV |
| ▸ | S46 | B3g | 0.000 | 7.004 eV |
| ▸ | S47 | B3u | 0.089 | 7.008 eV |
| ▸ | S48 | Ag | 0.000 | 7.020 eV |
| ▸ | S49 | Au | 0.000 | 7.056 eV |
| ▸ | S50 | B2u | 0.000 | 7.075 eV |
| ▸ | S51 | B2g | 0.000 | 7.105 eV |
| ▸ | S52 | B3u | 0.050 | 7.118 eV |
| ▸ | S53 | B1u | 0.002 | 7.124 eV |
| ▸ | S54 | B1g | 0.000 | 7.150 eV |
| ▸ | S55 | Ag | 0.000 | 7.152 eV |
| ▸ | S56 | B1g | 0.000 | 7.250 eV |
| ▸ | S57 | B1u | 0.014 | 7.260 eV |
| ▸ | S58 | Au | 0.000 | 7.276 eV |
| ▸ | S59 | Ag | 0.000 | 7.330 eV |
| ▸ | S60 | B3u | 0.117 | 7.363 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31356.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:59:12
Added 2026-09-14 08:32:57
Legacy ID None
System
Full Name Diindeno[1,2,3-fg:1',2',3'-op]tetracene
Short Name CID71446603
PubChem CID 71446603
Formula C30H16
Mass 376.5 u
Point Group D2h
Orientation xy
Aliases octacyclo[13.13.2.0^{2,7}.0^{8,29}.0^{9,14}.0^{16,21}.0^{22,30}.0^{23,28}]triaconta-1(28),2,4,6,8(29),9,11,13,15(30),16,18,20,22,24,26-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1985 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix