TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.345 | 3.716 eV |
| ▸ | S2 | — | 0.042 | 3.784 eV |
| ▸ | S3 | — | 0.000 | 4.647 eV |
| ▸ | S4 | — | 0.297 | 4.852 eV |
| ▸ | S5 | — | 0.410 | 4.946 eV |
| ▸ | S6 | — | 0.023 | 5.100 eV |
| ▸ | S7 | — | 0.142 | 5.236 eV |
| ▸ | S8 | — | 0.561 | 5.303 eV |
| ▸ | S9 | — | 0.575 | 5.368 eV |
| ▸ | S10 | — | 0.037 | 5.648 eV |
| ▸ | S11 | — | 0.080 | 5.855 eV |
| ▸ | S12 | — | 0.532 | 6.220 eV |
| ▸ | S13 | — | 0.161 | 6.231 eV |
| ▸ | S14 | — | 0.039 | 6.324 eV |
| ▸ | S15 | — | 0.050 | 6.351 eV |
| ▸ | S16 | — | 0.027 | 6.526 eV |
| ▸ | S17 | — | 0.095 | 6.565 eV |
| ▸ | S18 | — | 0.000 | 6.569 eV |
| ▸ | S19 | — | 0.014 | 6.614 eV |
| ▸ | S20 | — | 0.064 | 6.663 eV |
| ▸ | S21 | — | 0.058 | 6.699 eV |
| ▸ | S22 | — | 0.747 | 6.753 eV |
| ▸ | S23 | — | 0.005 | 6.807 eV |
| ▸ | S24 | — | 0.052 | 6.825 eV |
| ▸ | S25 | — | 0.181 | 6.990 eV |
| ▸ | S26 | — | 0.029 | 7.052 eV |
| ▸ | S27 | — | 0.043 | 7.088 eV |
| ▸ | S28 | — | 0.096 | 7.089 eV |
| ▸ | S29 | — | 0.002 | 7.203 eV |
| ▸ | S30 | — | 0.002 | 7.256 eV |
| ▸ | S31 | — | 0.356 | 7.293 eV |
| ▸ | S32 | — | 0.032 | 7.356 eV |
| ▸ | S33 | — | 0.031 | 7.400 eV |
| ▸ | S34 | — | 0.129 | 7.449 eV |
| ▸ | S35 | — | 0.103 | 7.483 eV |
| ▸ | S36 | — | 0.056 | 7.516 eV |
| ▸ | S37 | — | 0.006 | 7.519 eV |
| ▸ | S38 | — | 0.003 | 7.556 eV |
| ▸ | S39 | — | 0.016 | 7.607 eV |
| ▸ | S40 | — | 0.010 | 7.618 eV |
| ▸ | S41 | — | 0.093 | 7.691 eV |
| ▸ | S42 | — | 0.160 | 7.699 eV |
| ▸ | S43 | — | 0.186 | 7.729 eV |
| ▸ | S44 | — | 0.003 | 7.785 eV |
| ▸ | S45 | — | 0.105 | 7.807 eV |
| ▸ | S46 | — | 0.251 | 7.835 eV |
| ▸ | S47 | — | 0.137 | 7.838 eV |
| ▸ | S48 | — | 0.141 | 7.865 eV |
| ▸ | S49 | — | 0.016 | 7.927 eV |
| ▸ | S50 | — | 0.034 | 7.973 eV |
| ▸ | S51 | — | 0.010 | 7.993 eV |
| ▸ | S52 | — | 0.137 | 8.043 eV |
| ▸ | S53 | — | 0.006 | 8.056 eV |
| ▸ | S54 | — | 0.034 | 8.063 eV |
| ▸ | S55 | — | 0.028 | 8.101 eV |
| ▸ | S56 | — | 0.014 | 8.135 eV |
| ▸ | S57 | — | 0.020 | 8.162 eV |
| ▸ | S58 | — | 0.038 | 8.222 eV |
| ▸ | S59 | — | 0.006 | 8.227 eV |
| ▸ | S60 | — | 0.004 | 8.233 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23030.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:43:57
Added 2026-09-10 20:40:05
Legacy ID None
System
Full Name 4,5-Dihydrodibenzo[def,mno]chrysene
Short Name 4,5-Dihydroanthanthrene
PubChem CID 160249
Formula C22H14
Mass 278.4 u
Point Group C1
Orientation xy
Aliases
4,5-dihydronaphtho[7,8,1,2,3-nopqr]tetraphene
Dibenzo(def,mno)chrysene, 4,5-dihydro-
Dibenzo[def,mno]chrysene, 4,5-dihydro-
hexacyclo[11.7.1.1^{4,20}.0^{2,11}.0^{3,8}.0^{17,21}]docosa-1(21),2(11),3(8),4,6,9,12,14,16,20(22)-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1504 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix