TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.693 eV |
| ▸ | S2 | A' | 0.097 | 4.165 eV |
| ▸ | S3 | A' | 0.069 | 4.200 eV |
| ▸ | S4 | A' | 0.009 | 4.753 eV |
| ▸ | S5 | A' | 0.351 | 4.947 eV |
| ▸ | S6 | A' | 0.141 | 5.225 eV |
| ▸ | S7 | A' | 0.012 | 5.487 eV |
| ▸ | S8 | A' | 0.606 | 5.650 eV |
| ▸ | S9 | A' | 0.261 | 5.940 eV |
| ▸ | S10 | A' | 0.744 | 6.269 eV |
| ▸ | S11 | A' | 0.566 | 6.364 eV |
| ▸ | S12 | A" | 0.000 | 6.374 eV |
| ▸ | S13 | A" | 0.000 | 6.516 eV |
| ▸ | S14 | A' | 0.083 | 6.617 eV |
| ▸ | S15 | A' | 0.216 | 6.678 eV |
| ▸ | S16 | A' | 0.014 | 6.700 eV |
| ▸ | S17 | A' | 0.096 | 6.825 eV |
| ▸ | S18 | A' | 0.149 | 6.887 eV |
| ▸ | S19 | A" | 0.000 | 6.892 eV |
| ▸ | S20 | A' | 0.009 | 7.006 eV |
| ▸ | S21 | A" | 0.000 | 7.060 eV |
| ▸ | S22 | A" | 0.004 | 7.190 eV |
| ▸ | S23 | A' | 0.499 | 7.217 eV |
| ▸ | S24 | A' | 0.288 | 7.283 eV |
| ▸ | S25 | A" | 0.000 | 7.313 eV |
| ▸ | S26 | A' | 0.591 | 7.337 eV |
| ▸ | S27 | A" | 0.000 | 7.369 eV |
| ▸ | S28 | A" | 0.001 | 7.382 eV |
| ▸ | S29 | A" | 0.001 | 7.394 eV |
| ▸ | S30 | A" | 0.010 | 7.543 eV |
| ▸ | S31 | A" | 0.002 | 7.554 eV |
| ▸ | S32 | A' | 0.388 | 7.644 eV |
| ▸ | S33 | A" | 0.000 | 7.704 eV |
| ▸ | S34 | A' | 0.519 | 7.713 eV |
| ▸ | S35 | A" | 0.000 | 7.720 eV |
| ▸ | S36 | A" | 0.000 | 7.748 eV |
| ▸ | S37 | A" | 0.000 | 7.865 eV |
| ▸ | S38 | A' | 0.064 | 7.902 eV |
| ▸ | S39 | A" | 0.000 | 7.972 eV |
| ▸ | S40 | A" | 0.001 | 7.985 eV |
| ▸ | S41 | A" | 0.000 | 8.042 eV |
| ▸ | S42 | A' | 0.120 | 8.048 eV |
| ▸ | S43 | A" | 0.000 | 8.159 eV |
| ▸ | S44 | A' | 0.007 | 8.178 eV |
| ▸ | S45 | A" | 0.002 | 8.183 eV |
| ▸ | S46 | A" | 0.000 | 8.206 eV |
| ▸ | S47 | A" | 0.003 | 8.218 eV |
| ▸ | S48 | A' | 0.014 | 8.245 eV |
| ▸ | S49 | A" | 0.000 | 8.264 eV |
| ▸ | S50 | A" | 0.000 | 8.309 eV |
| ▸ | S51 | A" | 0.000 | 8.334 eV |
| ▸ | S52 | A' | 0.024 | 8.354 eV |
| ▸ | S53 | A" | 0.000 | 8.358 eV |
| ▸ | S54 | A" | 0.001 | 8.405 eV |
| ▸ | S55 | A' | 0.057 | 8.405 eV |
| ▸ | S56 | A" | 0.001 | 8.426 eV |
| ▸ | S57 | A" | 0.000 | 8.480 eV |
| ▸ | S58 | A' | 0.153 | 8.526 eV |
| ▸ | S59 | A" | 0.000 | 8.576 eV |
| ▸ | S60 | A' | 0.007 | 8.591 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19885.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:32:34
Added 2026-09-10 19:57:14
Legacy ID None
System
Full Name 3-Methylbenzo[ghi]fluoranthene
Short Name 3-methyl-benzo(ghi)fluoranthene
PubChem CID 11831549
Formula C19H12
Mass 240.3 u
Point Group Cs
Orientation xy
Aliases
3-methyl-benzo[ghi]fluoranthene
6-methylpentacyclo[8.8.0.0^{2,7}.0^{3,17}.0^{13,18}]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
Benzo(ghi)fluoranthene, 3-methyl-
Benzo[ghi]fluoranthene, 3-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1309 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix