TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.065 | 3.405 eV |
| ▸ | S2 | A' | 0.231 | 3.556 eV |
| ▸ | S3 | A' | 0.059 | 3.831 eV |
| ▸ | S4 | A' | 0.084 | 4.272 eV |
| ▸ | S5 | A' | 0.803 | 4.332 eV |
| ▸ | S6 | A' | 0.214 | 4.364 eV |
| ▸ | S7 | A' | 0.826 | 4.472 eV |
| ▸ | S8 | A' | 0.096 | 4.641 eV |
| ▸ | S9 | A' | 0.442 | 4.686 eV |
| ▸ | S10 | A' | 0.093 | 4.784 eV |
| ▸ | S11 | A' | 0.245 | 4.826 eV |
| ▸ | S12 | A' | 0.332 | 4.890 eV |
| ▸ | S13 | A' | 0.133 | 4.986 eV |
| ▸ | S14 | A' | 0.063 | 5.044 eV |
| ▸ | S15 | A' | 0.351 | 5.180 eV |
| ▸ | S16 | A' | 0.097 | 5.291 eV |
| ▸ | S17 | A' | 0.149 | 5.306 eV |
| ▸ | S18 | A' | 0.004 | 5.321 eV |
| ▸ | S19 | A' | 0.032 | 5.403 eV |
| ▸ | S20 | A' | 0.406 | 5.485 eV |
| ▸ | S21 | A' | 0.177 | 5.543 eV |
| ▸ | S22 | A' | 0.185 | 5.585 eV |
| ▸ | S23 | A' | 0.246 | 5.625 eV |
| ▸ | S24 | A' | 0.006 | 5.748 eV |
| ▸ | S25 | A' | 0.001 | 5.774 eV |
| ▸ | S26 | A' | 0.059 | 5.796 eV |
| ▸ | S27 | A' | 0.075 | 5.863 eV |
| ▸ | S28 | A' | 0.186 | 5.904 eV |
| ▸ | S29 | A' | 0.002 | 5.936 eV |
| ▸ | S30 | A' | 0.248 | 5.974 eV |
| ▸ | S31 | A' | 0.708 | 6.003 eV |
| ▸ | S32 | A' | 0.047 | 6.042 eV |
| ▸ | S33 | A' | 0.099 | 6.097 eV |
| ▸ | S34 | A' | 0.137 | 6.193 eV |
| ▸ | S35 | A' | 0.019 | 6.199 eV |
| ▸ | S36 | A' | 0.654 | 6.249 eV |
| ▸ | S37 | A" | 0.000 | 6.295 eV |
| ▸ | S38 | A' | 0.140 | 6.319 eV |
| ▸ | S39 | A' | 0.020 | 6.368 eV |
| ▸ | S40 | A" | 0.000 | 6.407 eV |
| ▸ | S41 | A' | 0.007 | 6.439 eV |
| ▸ | S42 | A' | 0.416 | 6.446 eV |
| ▸ | S43 | A' | 0.160 | 6.491 eV |
| ▸ | S44 | A' | 0.087 | 6.557 eV |
| ▸ | S45 | A' | 0.035 | 6.578 eV |
| ▸ | S46 | A' | 0.234 | 6.655 eV |
| ▸ | S47 | A' | 0.080 | 6.714 eV |
| ▸ | S48 | A' | 0.207 | 6.733 eV |
| ▸ | S49 | A" | 0.000 | 6.759 eV |
| ▸ | S50 | A' | 0.135 | 6.774 eV |
| ▸ | S51 | A' | 0.475 | 6.825 eV |
| ▸ | S52 | A" | 0.001 | 6.837 eV |
| ▸ | S53 | A' | 0.006 | 6.860 eV |
| ▸ | S54 | A' | 0.350 | 6.909 eV |
| ▸ | S55 | A' | 0.055 | 6.920 eV |
| ▸ | S56 | A' | 0.035 | 6.928 eV |
| ▸ | S57 | A" | 0.000 | 6.934 eV |
| ▸ | S58 | A' | 0.155 | 6.964 eV |
| ▸ | S59 | A" | 0.000 | 6.976 eV |
| ▸ | S60 | A' | 0.103 | 6.992 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39686.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:03:53
Added 2026-09-14 07:19:03
Legacy ID None
System
Full Name Dibenzo[a,m]indeno[1,2,3-ef]coronene
Short Name CID122198290
PubChem CID 122198290
Formula C38H18
Mass 474.6 u
Point Group Cs
Orientation xy
Aliases undecacyclo[28.7.1.0^{2,7}.0^{8,37}.0^{10,35}.0^{11,16}.0^{17,34}.0^{20,33}.0^{21,26}.0^{27,32}.0^{31,36}]octatriaconta-1(37),2,4,6,8,10(35),11,13,15,17(34),18,20(33),21,23,25,27(32),28,30(38),31(36)-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 |
|---|---|---|---|---|---|---|---|
| 1833 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix