TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.814 | 2.610 eV |
| ▸ | S2 | Bu | 0.001 | 3.304 eV |
| ▸ | S3 | Ag | 0.000 | 3.374 eV |
| ▸ | S4 | Ag | 0.000 | 3.466 eV |
| ▸ | S5 | Ag | 0.000 | 3.867 eV |
| ▸ | S6 | Bu | 0.126 | 4.018 eV |
| ▸ | S7 | Ag | 0.000 | 4.064 eV |
| ▸ | S8 | Ag | 0.000 | 4.165 eV |
| ▸ | S9 | Bu | 0.134 | 4.187 eV |
| ▸ | S10 | Bu | 0.292 | 4.358 eV |
| ▸ | S11 | Ag | 0.000 | 4.428 eV |
| ▸ | S12 | Bu | 0.135 | 4.651 eV |
| ▸ | S13 | Ag | 0.000 | 4.759 eV |
| ▸ | S14 | Bu | 0.750 | 4.792 eV |
| ▸ | S15 | Bu | 0.185 | 5.035 eV |
| ▸ | S16 | Bu | 0.052 | 5.095 eV |
| ▸ | S17 | Ag | 0.000 | 5.168 eV |
| ▸ | S18 | Ag | 0.000 | 5.279 eV |
| ▸ | S19 | Bu | 0.063 | 5.341 eV |
| ▸ | S20 | Ag | 0.000 | 5.403 eV |
| ▸ | S21 | Bu | 0.109 | 5.436 eV |
| ▸ | S22 | Bu | 0.149 | 5.474 eV |
| ▸ | S23 | Bu | 0.234 | 5.519 eV |
| ▸ | S24 | Ag | 0.000 | 5.520 eV |
| ▸ | S25 | Bu | 0.001 | 5.550 eV |
| ▸ | S26 | Ag | 0.000 | 5.650 eV |
| ▸ | S27 | Ag | 0.000 | 5.708 eV |
| ▸ | S28 | Bu | 0.022 | 5.721 eV |
| ▸ | S29 | Bu | 0.940 | 5.753 eV |
| ▸ | S30 | Ag | 0.000 | 5.831 eV |
| ▸ | S31 | Bg | 0.000 | 5.844 eV |
| ▸ | S32 | Ag | 0.000 | 5.894 eV |
| ▸ | S33 | Bu | 0.472 | 5.916 eV |
| ▸ | S34 | Ag | 0.000 | 5.960 eV |
| ▸ | S35 | Bg | 0.000 | 5.987 eV |
| ▸ | S36 | Bu | 0.058 | 6.024 eV |
| ▸ | S37 | Ag | 0.000 | 6.039 eV |
| ▸ | S38 | Bu | 0.118 | 6.086 eV |
| ▸ | S39 | Ag | 0.000 | 6.117 eV |
| ▸ | S40 | Bu | 0.481 | 6.124 eV |
| ▸ | S41 | Bu | 0.541 | 6.175 eV |
| ▸ | S42 | Ag | 0.000 | 6.196 eV |
| ▸ | S43 | Au | 0.000 | 6.263 eV |
| ▸ | S44 | Bu | 0.606 | 6.278 eV |
| ▸ | S45 | Bg | 0.000 | 6.331 eV |
| ▸ | S46 | Bu | 1.208 | 6.358 eV |
| ▸ | S47 | Ag | 0.000 | 6.387 eV |
| ▸ | S48 | Bg | 0.000 | 6.395 eV |
| ▸ | S49 | Bu | 0.277 | 6.463 eV |
| ▸ | S50 | Ag | 0.000 | 6.497 eV |
| ▸ | S51 | Ag | 0.000 | 6.520 eV |
| ▸ | S52 | Bu | 1.869 | 6.554 eV |
| ▸ | S53 | Ag | 0.000 | 6.574 eV |
| ▸ | S54 | Au | 0.000 | 6.579 eV |
| ▸ | S55 | Au | 0.000 | 6.604 eV |
| ▸ | S56 | Ag | 0.000 | 6.664 eV |
| ▸ | S57 | Bu | 0.296 | 6.677 eV |
| ▸ | S58 | Ag | 0.000 | 6.692 eV |
| ▸ | S59 | Au | 0.000 | 6.693 eV |
| ▸ | S60 | Au | 0.000 | 6.731 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39654.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:12:48
Added 2026-09-14 08:57:34
Legacy ID None
System
Full Name Dibenzo[hi,st]ovalene
Short Name dibenzo[hi,st]ovalene
PubChem CID 86111073
Formula C38H16
Mass 472.5 u
Point Group C2h
Orientation xy
Aliases dodecacyclo[19.15.1.1^{8,32}.0^{2,19}.0^{3,16}.0^{4,13}.0^{5,36}.0^{6,33}.0^{7,12}.0^{25,37}.0^{26,35}.0^{29,34}]octatriaconta-1(37),2(19),3(16),4(13),5(36),6,8(38),9,11,14,17,20,22,24,26(35),27,29(34),30,32-nonadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2037 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix