TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.001 | 3.900 eV |
| ▸ | S2 | B | 0.065 | 4.059 eV |
| ▸ | S3 | B | 0.087 | 4.384 eV |
| ▸ | S4 | B | 0.818 | 4.477 eV |
| ▸ | S5 | A | 0.010 | 4.559 eV |
| ▸ | S6 | A | 0.045 | 4.708 eV |
| ▸ | S7 | B | 0.035 | 4.780 eV |
| ▸ | S8 | A | 0.002 | 4.862 eV |
| ▸ | S9 | A | 0.530 | 5.067 eV |
| ▸ | S10 | B | 1.070 | 5.124 eV |
| ▸ | S11 | A | 0.128 | 5.352 eV |
| ▸ | S12 | B | 0.192 | 5.356 eV |
| ▸ | S13 | B | 0.079 | 5.498 eV |
| ▸ | S14 | A | 0.160 | 5.611 eV |
| ▸ | S15 | A | 0.054 | 5.707 eV |
| ▸ | S16 | A | 0.017 | 5.824 eV |
| ▸ | S17 | B | 0.006 | 5.829 eV |
| ▸ | S18 | B | 0.001 | 5.916 eV |
| ▸ | S19 | A | 0.124 | 5.944 eV |
| ▸ | S20 | B | 0.067 | 6.004 eV |
| ▸ | S21 | A | 0.207 | 6.036 eV |
| ▸ | S22 | B | 0.015 | 6.119 eV |
| ▸ | S23 | A | 0.370 | 6.149 eV |
| ▸ | S24 | B | 0.064 | 6.180 eV |
| ▸ | S25 | B | 0.309 | 6.244 eV |
| ▸ | S26 | A | 0.046 | 6.348 eV |
| ▸ | S27 | A | 0.000 | 6.413 eV |
| ▸ | S28 | B | 0.230 | 6.450 eV |
| ▸ | S29 | A | 0.038 | 6.548 eV |
| ▸ | S30 | B | 0.031 | 6.559 eV |
| ▸ | S31 | A | 0.067 | 6.678 eV |
| ▸ | S32 | B | 0.036 | 6.704 eV |
| ▸ | S33 | A | 0.083 | 6.762 eV |
| ▸ | S34 | B | 0.207 | 6.788 eV |
| ▸ | S35 | A | 0.262 | 6.800 eV |
| ▸ | S36 | B | 0.002 | 6.812 eV |
| ▸ | S37 | B | 0.044 | 6.850 eV |
| ▸ | S38 | A | 0.154 | 6.867 eV |
| ▸ | S39 | B | 0.202 | 6.931 eV |
| ▸ | S40 | A | 0.000 | 6.955 eV |
| ▸ | S41 | A | 0.126 | 6.970 eV |
| ▸ | S42 | B | 0.012 | 6.972 eV |
| ▸ | S43 | B | 0.409 | 7.037 eV |
| ▸ | S44 | A | 0.037 | 7.041 eV |
| ▸ | S45 | B | 0.014 | 7.089 eV |
| ▸ | S46 | A | 0.000 | 7.163 eV |
| ▸ | S47 | B | 0.297 | 7.174 eV |
| ▸ | S48 | A | 0.032 | 7.214 eV |
| ▸ | S49 | B | 0.154 | 7.218 eV |
| ▸ | S50 | B | 0.002 | 7.256 eV |
| ▸ | S51 | A | 0.127 | 7.290 eV |
| ▸ | S52 | B | 0.003 | 7.301 eV |
| ▸ | S53 | A | 0.002 | 7.327 eV |
| ▸ | S54 | B | 0.015 | 7.341 eV |
| ▸ | S55 | B | 0.003 | 7.354 eV |
| ▸ | S56 | A | 0.010 | 7.365 eV |
| ▸ | S57 | B | 0.082 | 7.394 eV |
| ▸ | S58 | A | 0.011 | 7.400 eV |
| ▸ | S59 | A | 0.000 | 7.416 eV |
| ▸ | S60 | B | 0.011 | 7.429 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:53:26
Added 2026-09-14 09:23:05
Legacy ID None
System
Full Name Heptacyclo[16.12.0.0^{2,15}.0^{3,8}.0^{9,14}.0^{19,24}.0^{25,30}]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene
Short Name tribenzochrysene
PubChem CID 14065920
Formula C30H18
Mass 378.5 u
Point Group C2
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2087 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix