TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.002 | 3.321 eV |
| ▸ | S2 | A | 0.000 | 3.384 eV |
| ▸ | S3 | B | 0.332 | 3.641 eV |
| ▸ | S4 | A | 0.352 | 3.648 eV |
| ▸ | S5 | B | 0.544 | 4.003 eV |
| ▸ | S6 | A | 0.505 | 4.013 eV |
| ▸ | S7 | A | 0.002 | 4.416 eV |
| ▸ | S8 | B | 0.004 | 4.421 eV |
| ▸ | S9 | B | 0.000 | 4.495 eV |
| ▸ | S10 | A | 0.033 | 4.598 eV |
| ▸ | S11 | B | 0.036 | 4.610 eV |
| ▸ | S12 | A | 0.000 | 4.896 eV |
| ▸ | S13 | B | 0.000 | 5.080 eV |
| ▸ | S14 | B | 0.117 | 5.144 eV |
| ▸ | S15 | A | 0.108 | 5.146 eV |
| ▸ | S16 | B | 0.078 | 5.207 eV |
| ▸ | S17 | A | 0.080 | 5.209 eV |
| ▸ | S18 | A | 0.001 | 5.244 eV |
| ▸ | S19 | B | 0.038 | 5.461 eV |
| ▸ | S20 | A | 0.026 | 5.466 eV |
| ▸ | S21 | B | 0.121 | 5.564 eV |
| ▸ | S22 | A | 0.023 | 5.570 eV |
| ▸ | S23 | A | 0.000 | 5.579 eV |
| ▸ | S24 | A | 0.126 | 5.592 eV |
| ▸ | S25 | B | 0.004 | 5.607 eV |
| ▸ | S26 | B | 0.452 | 5.716 eV |
| ▸ | S27 | A | 0.437 | 5.720 eV |
| ▸ | S28 | B | 0.000 | 5.911 eV |
| ▸ | S29 | A | 0.005 | 5.915 eV |
| ▸ | S30 | B | 0.014 | 5.923 eV |
| ▸ | S31 | A | 0.001 | 5.956 eV |
| ▸ | S32 | B | 0.002 | 6.069 eV |
| ▸ | S33 | A | 0.001 | 6.072 eV |
| ▸ | S34 | B | 0.003 | 6.084 eV |
| ▸ | S35 | B | 0.000 | 6.200 eV |
| ▸ | S36 | B | 0.410 | 6.283 eV |
| ▸ | S37 | A | 0.445 | 6.285 eV |
| ▸ | S38 | A | 0.085 | 6.382 eV |
| ▸ | S39 | B | 0.126 | 6.386 eV |
| ▸ | S40 | B | 0.045 | 6.395 eV |
| ▸ | S41 | B | 0.036 | 6.429 eV |
| ▸ | S42 | A | 0.033 | 6.438 eV |
| ▸ | S43 | B | 0.059 | 6.444 eV |
| ▸ | S44 | A | 0.002 | 6.508 eV |
| ▸ | S45 | A | 0.011 | 6.549 eV |
| ▸ | S46 | B | 0.007 | 6.559 eV |
| ▸ | S47 | A | 0.654 | 6.608 eV |
| ▸ | S48 | B | 0.255 | 6.616 eV |
| ▸ | S49 | A | 1.082 | 6.651 eV |
| ▸ | S50 | B | 1.394 | 6.664 eV |
| ▸ | S51 | A | 0.004 | 6.749 eV |
| ▸ | S52 | B | 0.256 | 6.898 eV |
| ▸ | S53 | A | 0.201 | 6.899 eV |
| ▸ | S54 | A | 0.017 | 6.905 eV |
| ▸ | S55 | B | 0.010 | 6.968 eV |
| ▸ | S56 | A | 0.147 | 7.023 eV |
| ▸ | S57 | B | 0.007 | 7.034 eV |
| ▸ | S58 | A | 0.214 | 7.083 eV |
| ▸ | S59 | B | 0.426 | 7.118 eV |
| ▸ | S60 | A | 0.300 | 7.133 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37610.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:20:08
Added 2026-09-14 08:48:37
Legacy ID None
System
Full Name Diacenaphtho[1,2-j:1',2'-l]fluoranthene
Short Name decacyclene
PubChem CID 67448
Formula C36H18
Mass 450.5 u
Point Group C2
Orientation zy
Aliases
Benzo(a,a',a'')triacenaphthylene
decacyclo[24.7.1.1^{4,8}.1^{15,19}.0^{2,25}.0^{3,13}.0^{14,24}.0^{30,34}.0^{12,36}.0^{23,35}]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene
Diacenaphtho(1,2-j:1',2'-l)fluoranthene
tri-Perinaphthylene benzene
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 |
|---|---|---|---|---|---|---|---|
| 2016 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix