TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.005 | 3.687 eV |
| ▸ | S2 | A1 | 0.033 | 4.159 eV |
| ▸ | S3 | B2 | 0.100 | 4.255 eV |
| ▸ | S4 | A1 | 0.007 | 4.797 eV |
| ▸ | S5 | B2 | 0.309 | 4.983 eV |
| ▸ | S6 | A1 | 0.115 | 5.281 eV |
| ▸ | S7 | A1 | 0.000 | 5.552 eV |
| ▸ | S8 | B2 | 0.607 | 5.746 eV |
| ▸ | S9 | B2 | 0.290 | 5.990 eV |
| ▸ | S10 | A1 | 0.807 | 6.294 eV |
| ▸ | S11 | B1 | 0.000 | 6.371 eV |
| ▸ | S12 | B2 | 0.557 | 6.389 eV |
| ▸ | S13 | A2 | 0.000 | 6.506 eV |
| ▸ | S14 | A1 | 0.041 | 6.675 eV |
| ▸ | S15 | B2 | 0.172 | 6.681 eV |
| ▸ | S16 | A1 | 0.002 | 6.787 eV |
| ▸ | S17 | B2 | 0.007 | 6.838 eV |
| ▸ | S18 | A1 | 0.353 | 6.873 eV |
| ▸ | S19 | A2 | 0.000 | 6.907 eV |
| ▸ | S20 | B2 | 0.001 | 6.973 eV |
| ▸ | S21 | B1 | 0.001 | 7.058 eV |
| ▸ | S22 | A1 | 0.433 | 7.218 eV |
| ▸ | S23 | A1 | 0.268 | 7.342 eV |
| ▸ | S24 | A2 | 0.000 | 7.347 eV |
| ▸ | S25 | B2 | 0.647 | 7.368 eV |
| ▸ | S26 | B1 | 0.002 | 7.401 eV |
| ▸ | S27 | A2 | 0.000 | 7.406 eV |
| ▸ | S28 | B1 | 0.000 | 7.459 eV |
| ▸ | S29 | A2 | 0.000 | 7.499 eV |
| ▸ | S30 | B1 | 0.015 | 7.613 eV |
| ▸ | S31 | A2 | 0.000 | 7.666 eV |
| ▸ | S32 | A1 | 0.597 | 7.755 eV |
| ▸ | S33 | B1 | 0.000 | 7.766 eV |
| ▸ | S34 | B2 | 0.396 | 7.776 eV |
| ▸ | S35 | B1 | 0.000 | 7.888 eV |
| ▸ | S36 | A2 | 0.000 | 7.890 eV |
| ▸ | S37 | A2 | 0.000 | 7.973 eV |
| ▸ | S38 | A1 | 0.035 | 7.983 eV |
| ▸ | S39 | B2 | 0.057 | 8.084 eV |
| ▸ | S40 | B1 | 0.001 | 8.152 eV |
| ▸ | S41 | A1 | 0.009 | 8.194 eV |
| ▸ | S42 | A2 | 0.000 | 8.203 eV |
| ▸ | S43 | B1 | 0.000 | 8.205 eV |
| ▸ | S44 | B1 | 0.004 | 8.222 eV |
| ▸ | S45 | B2 | 0.003 | 8.234 eV |
| ▸ | S46 | A2 | 0.000 | 8.234 eV |
| ▸ | S47 | A2 | 0.000 | 8.303 eV |
| ▸ | S48 | B1 | 0.001 | 8.337 eV |
| ▸ | S49 | A2 | 0.000 | 8.360 eV |
| ▸ | S50 | A2 | 0.000 | 8.375 eV |
| ▸ | S51 | B2 | 0.075 | 8.378 eV |
| ▸ | S52 | B1 | 0.001 | 8.415 eV |
| ▸ | S53 | A2 | 0.000 | 8.472 eV |
| ▸ | S54 | B1 | 0.000 | 8.513 eV |
| ▸ | S55 | B2 | 0.002 | 8.545 eV |
| ▸ | S56 | A1 | 0.326 | 8.546 eV |
| ▸ | S57 | A2 | 0.000 | 8.577 eV |
| ▸ | S58 | A2 | 0.000 | 8.640 eV |
| ▸ | S59 | A1 | 0.133 | 8.661 eV |
| ▸ | S60 | A1 | 0.002 | 8.674 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18816.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:13:25
Added 2026-09-10 20:59:40
Legacy ID None
System
Full Name Benzo[ghi]fluoranthene
Short Name benzo(ghi)fluoranthene
PubChem CID 9144
Formula C18H10
Mass 226.3 u
Point Group C2v
Orientation yz
Aliases
Benzo[mno]fluoranthene
pentacyclo[8.8.0.0^{2,7}.0^{3,17}.0^{13,18}]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
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 |
|---|---|---|---|---|---|---|---|
| 1583 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix