TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 3.917 eV |
| ▸ | S2 | — | 0.188 | 3.978 eV |
| ▸ | S3 | — | 0.031 | 4.363 eV |
| ▸ | S4 | — | 0.099 | 4.515 eV |
| ▸ | S5 | — | 0.816 | 4.743 eV |
| ▸ | S6 | — | 0.291 | 4.864 eV |
| ▸ | S7 | — | 0.095 | 5.216 eV |
| ▸ | S8 | — | 0.174 | 5.294 eV |
| ▸ | S9 | — | 0.013 | 5.407 eV |
| ▸ | S10 | — | 0.259 | 5.473 eV |
| ▸ | S11 | — | 0.012 | 5.520 eV |
| ▸ | S12 | — | 0.016 | 5.609 eV |
| ▸ | S13 | — | 0.271 | 5.688 eV |
| ▸ | S14 | — | 0.040 | 5.843 eV |
| ▸ | S15 | — | 0.135 | 6.009 eV |
| ▸ | S16 | — | 0.092 | 6.128 eV |
| ▸ | S17 | — | 0.013 | 6.131 eV |
| ▸ | S18 | — | 0.006 | 6.327 eV |
| ▸ | S19 | — | 0.120 | 6.418 eV |
| ▸ | S20 | — | 0.653 | 6.491 eV |
| ▸ | S21 | — | 0.088 | 6.572 eV |
| ▸ | S22 | — | 0.828 | 6.625 eV |
| ▸ | S23 | — | 0.543 | 6.715 eV |
| ▸ | S24 | — | 0.083 | 6.755 eV |
| ▸ | S25 | — | 0.100 | 6.770 eV |
| ▸ | S26 | — | 0.107 | 6.825 eV |
| ▸ | S27 | — | 0.097 | 6.888 eV |
| ▸ | S28 | — | 0.065 | 6.909 eV |
| ▸ | S29 | — | 0.101 | 6.985 eV |
| ▸ | S30 | — | 0.120 | 6.993 eV |
| ▸ | S31 | — | 0.168 | 7.047 eV |
| ▸ | S32 | — | 0.047 | 7.072 eV |
| ▸ | S33 | — | 0.189 | 7.094 eV |
| ▸ | S34 | — | 0.043 | 7.114 eV |
| ▸ | S35 | — | 0.026 | 7.191 eV |
| ▸ | S36 | — | 0.008 | 7.216 eV |
| ▸ | S37 | — | 0.027 | 7.253 eV |
| ▸ | S38 | — | 0.008 | 7.296 eV |
| ▸ | S39 | — | 0.002 | 7.328 eV |
| ▸ | S40 | — | 0.022 | 7.358 eV |
| ▸ | S41 | — | 0.003 | 7.410 eV |
| ▸ | S42 | — | 0.004 | 7.431 eV |
| ▸ | S43 | — | 0.213 | 7.519 eV |
| ▸ | S44 | — | 0.040 | 7.563 eV |
| ▸ | S45 | — | 0.021 | 7.571 eV |
| ▸ | S46 | — | 0.098 | 7.582 eV |
| ▸ | S47 | — | 0.140 | 7.624 eV |
| ▸ | S48 | — | 0.026 | 7.656 eV |
| ▸ | S49 | — | 0.012 | 7.674 eV |
| ▸ | S50 | — | 0.169 | 7.702 eV |
| ▸ | S51 | — | 0.001 | 7.731 eV |
| ▸ | S52 | — | 0.068 | 7.737 eV |
| ▸ | S53 | — | 0.045 | 7.773 eV |
| ▸ | S54 | — | 0.115 | 7.799 eV |
| ▸ | S55 | — | 0.027 | 7.811 eV |
| ▸ | S56 | — | 0.096 | 7.826 eV |
| ▸ | S57 | — | 0.044 | 7.832 eV |
| ▸ | S58 | — | 0.025 | 7.847 eV |
| ▸ | S59 | — | 0.208 | 7.891 eV |
| ▸ | S60 | — | 0.025 | 7.926 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:51:55
Added 2026-09-10 21:34:56
Legacy ID None
System
Full Name Dibenzo[ij,no]tetraphene
Short Name naphtho(8,1,2-ghi)chrysene
PubChem CID 13766939
Formula C24H14
Mass 302.4 u
Point Group C1
Orientation xy
Aliases
hexacyclo[10.10.2.0^{2,11}.0^{3,8}.0^{16,24}.0^{19,23}]tetracosa-1(22),2(11),3,5,7,9,12,14,16(24),17,19(23),20-dodecaene
Naphtho[8,1,2-ghi]chrysene
Naphthopyrene
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 |
|---|---|---|---|---|---|---|---|
| 1724 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix