TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.343 | 3.009 eV |
| ▸ | S2 | — | 0.000 | 3.174 eV |
| ▸ | S3 | — | 0.070 | 3.862 eV |
| ▸ | S4 | — | 0.094 | 3.916 eV |
| ▸ | S5 | — | 0.038 | 4.075 eV |
| ▸ | S6 | — | 1.306 | 4.208 eV |
| ▸ | S7 | — | 0.240 | 4.252 eV |
| ▸ | S8 | — | 0.293 | 4.347 eV |
| ▸ | S9 | — | 0.029 | 4.360 eV |
| ▸ | S10 | — | 0.327 | 4.499 eV |
| ▸ | S11 | — | 0.335 | 4.530 eV |
| ▸ | S12 | — | 0.527 | 4.624 eV |
| ▸ | S13 | — | 0.006 | 4.895 eV |
| ▸ | S14 | — | 0.069 | 4.925 eV |
| ▸ | S15 | — | 0.012 | 5.012 eV |
| ▸ | S16 | — | 0.088 | 5.030 eV |
| ▸ | S17 | — | 0.113 | 5.112 eV |
| ▸ | S18 | — | 0.043 | 5.176 eV |
| ▸ | S19 | — | 0.152 | 5.257 eV |
| ▸ | S20 | — | 0.010 | 5.308 eV |
| ▸ | S21 | — | 0.005 | 5.313 eV |
| ▸ | S22 | — | 0.005 | 5.377 eV |
| ▸ | S23 | — | 0.091 | 5.411 eV |
| ▸ | S24 | — | 0.070 | 5.445 eV |
| ▸ | S25 | — | 0.075 | 5.537 eV |
| ▸ | S26 | — | 0.144 | 5.578 eV |
| ▸ | S27 | — | 0.161 | 5.622 eV |
| ▸ | S28 | — | 0.067 | 5.682 eV |
| ▸ | S29 | — | 0.008 | 5.723 eV |
| ▸ | S30 | — | 0.063 | 5.753 eV |
| ▸ | S31 | — | 0.018 | 5.780 eV |
| ▸ | S32 | — | 0.155 | 5.861 eV |
| ▸ | S33 | — | 0.032 | 5.895 eV |
| ▸ | S34 | — | 0.368 | 5.932 eV |
| ▸ | S35 | — | 0.400 | 6.002 eV |
| ▸ | S36 | — | 0.178 | 6.071 eV |
| ▸ | S37 | — | 0.044 | 6.102 eV |
| ▸ | S38 | — | 0.017 | 6.111 eV |
| ▸ | S39 | — | 0.305 | 6.165 eV |
| ▸ | S40 | — | 0.581 | 6.193 eV |
| ▸ | S41 | — | 0.005 | 6.257 eV |
| ▸ | S42 | — | 0.014 | 6.271 eV |
| ▸ | S43 | — | 0.055 | 6.289 eV |
| ▸ | S44 | — | 0.080 | 6.318 eV |
| ▸ | S45 | — | 0.014 | 6.336 eV |
| ▸ | S46 | — | 0.332 | 6.371 eV |
| ▸ | S47 | — | 0.202 | 6.418 eV |
| ▸ | S48 | — | 0.549 | 6.454 eV |
| ▸ | S49 | — | 1.067 | 6.505 eV |
| ▸ | S50 | — | 0.158 | 6.522 eV |
| ▸ | S51 | — | 0.129 | 6.540 eV |
| ▸ | S52 | — | 0.015 | 6.542 eV |
| ▸ | S53 | — | 0.001 | 6.590 eV |
| ▸ | S54 | — | 0.009 | 6.613 eV |
| ▸ | S55 | — | 0.102 | 6.648 eV |
| ▸ | S56 | — | 0.029 | 6.668 eV |
| ▸ | S57 | — | 0.200 | 6.684 eV |
| ▸ | S58 | — | 0.001 | 6.739 eV |
| ▸ | S59 | — | 0.024 | 6.744 eV |
| ▸ | S60 | — | 0.007 | 6.746 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41760.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:05:12
Added 2026-09-15 11:31:05
Legacy ID None
System
Full Name Dodecacyclo[26.10.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{17,34}.0^{20,33}.0^{23,32}.0^{26,31}.0^{29,38}.0^{30,35}]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20(33),21,23(32),24,26,28,30,34,39-icosaene
Short Name dibenzo-ovalene
PubChem CID 90933660
Formula C40H18
Mass 498.6 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 |
|---|---|---|---|---|---|---|---|
| 2362 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix