TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 3.871 eV |
| ▸ | S2 | A' | 0.043 | 3.969 eV |
| ▸ | S3 | A' | 0.069 | 4.483 eV |
| ▸ | S4 | A' | 1.471 | 4.588 eV |
| ▸ | S5 | A' | 0.418 | 4.618 eV |
| ▸ | S6 | A' | 0.389 | 4.704 eV |
| ▸ | S7 | A' | 0.638 | 4.761 eV |
| ▸ | S8 | A' | 0.292 | 4.973 eV |
| ▸ | S9 | A' | 0.287 | 5.114 eV |
| ▸ | S10 | A' | 0.416 | 5.243 eV |
| ▸ | S11 | A' | 0.081 | 5.513 eV |
| ▸ | S12 | A' | 0.049 | 5.548 eV |
| ▸ | S13 | A' | 0.198 | 5.589 eV |
| ▸ | S14 | A' | 0.155 | 5.653 eV |
| ▸ | S15 | A' | 0.035 | 5.721 eV |
| ▸ | S16 | A' | 0.014 | 5.775 eV |
| ▸ | S17 | A' | 0.118 | 5.882 eV |
| ▸ | S18 | A' | 0.268 | 5.963 eV |
| ▸ | S19 | A' | 0.040 | 5.987 eV |
| ▸ | S20 | A' | 0.006 | 6.071 eV |
| ▸ | S21 | A' | 0.052 | 6.174 eV |
| ▸ | S22 | A' | 0.479 | 6.258 eV |
| ▸ | S23 | A' | 0.015 | 6.305 eV |
| ▸ | S24 | A' | 0.093 | 6.433 eV |
| ▸ | S25 | A' | 0.061 | 6.469 eV |
| ▸ | S26 | A' | 0.081 | 6.543 eV |
| ▸ | S27 | A' | 0.074 | 6.578 eV |
| ▸ | S28 | A" | 0.000 | 6.604 eV |
| ▸ | S29 | A' | 0.291 | 6.613 eV |
| ▸ | S30 | A" | 0.001 | 6.680 eV |
| ▸ | S31 | A' | 0.059 | 6.691 eV |
| ▸ | S32 | A' | 0.050 | 6.735 eV |
| ▸ | S33 | A' | 0.013 | 6.773 eV |
| ▸ | S34 | A' | 0.021 | 6.820 eV |
| ▸ | S35 | A' | 0.080 | 6.849 eV |
| ▸ | S36 | A" | 0.000 | 6.905 eV |
| ▸ | S37 | A" | 0.001 | 6.921 eV |
| ▸ | S38 | A' | 0.022 | 6.962 eV |
| ▸ | S39 | A' | 0.050 | 7.012 eV |
| ▸ | S40 | A" | 0.000 | 7.027 eV |
| ▸ | S41 | A' | 0.209 | 7.042 eV |
| ▸ | S42 | A' | 0.185 | 7.086 eV |
| ▸ | S43 | A" | 0.000 | 7.098 eV |
| ▸ | S44 | A' | 0.171 | 7.125 eV |
| ▸ | S45 | A" | 0.002 | 7.169 eV |
| ▸ | S46 | A' | 0.152 | 7.177 eV |
| ▸ | S47 | A" | 0.000 | 7.189 eV |
| ▸ | S48 | A' | 0.142 | 7.221 eV |
| ▸ | S49 | A" | 0.000 | 7.239 eV |
| ▸ | S50 | A' | 0.116 | 7.250 eV |
| ▸ | S51 | A" | 0.000 | 7.283 eV |
| ▸ | S52 | A' | 0.115 | 7.284 eV |
| ▸ | S53 | A" | 0.002 | 7.307 eV |
| ▸ | S54 | A" | 0.000 | 7.338 eV |
| ▸ | S55 | A" | 0.000 | 7.352 eV |
| ▸ | S56 | A" | 0.000 | 7.376 eV |
| ▸ | S57 | A' | 0.046 | 7.383 eV |
| ▸ | S58 | A" | 0.000 | 7.406 eV |
| ▸ | S59 | A" | 0.000 | 7.424 eV |
| ▸ | S60 | A' | 0.026 | 7.438 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:50:09
Added 2026-09-14 09:11:45
Legacy ID None
System
Full Name Phenanthro[9,10-b]chrysene
Short Name phenanthro[9,10-b]chrysene
PubChem CID 13879647
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation xy
Aliases heptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{7,12}.0^{19,24}.0^{25,30}]triaconta-1(18),2,4(13),5,7,9,11,14,16,19,21,23,25,27,29-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2066 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix