TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.308 | 3.335 eV |
| ▸ | S2 | — | 0.003 | 3.608 eV |
| ▸ | S3 | — | 0.039 | 4.161 eV |
| ▸ | S4 | — | 0.295 | 4.347 eV |
| ▸ | S5 | — | 0.002 | 4.557 eV |
| ▸ | S6 | — | 0.028 | 4.617 eV |
| ▸ | S7 | — | 2.021 | 4.824 eV |
| ▸ | S8 | — | 0.158 | 4.894 eV |
| ▸ | S9 | — | 0.005 | 4.990 eV |
| ▸ | S10 | — | 0.232 | 5.030 eV |
| ▸ | S11 | — | 0.029 | 5.201 eV |
| ▸ | S12 | — | 0.169 | 5.378 eV |
| ▸ | S13 | — | 0.568 | 5.461 eV |
| ▸ | S14 | — | 0.020 | 5.533 eV |
| ▸ | S15 | — | 0.021 | 5.644 eV |
| ▸ | S16 | — | 0.043 | 5.760 eV |
| ▸ | S17 | — | 0.130 | 5.858 eV |
| ▸ | S18 | — | 0.021 | 5.917 eV |
| ▸ | S19 | — | 0.091 | 5.982 eV |
| ▸ | S20 | — | 0.073 | 6.022 eV |
| ▸ | S21 | — | 0.158 | 6.100 eV |
| ▸ | S22 | — | 0.101 | 6.207 eV |
| ▸ | S23 | — | 0.003 | 6.249 eV |
| ▸ | S24 | — | 0.011 | 6.313 eV |
| ▸ | S25 | — | 0.378 | 6.383 eV |
| ▸ | S26 | — | 0.078 | 6.459 eV |
| ▸ | S27 | — | 0.121 | 6.474 eV |
| ▸ | S28 | — | 0.116 | 6.515 eV |
| ▸ | S29 | — | 0.258 | 6.561 eV |
| ▸ | S30 | — | 0.002 | 6.583 eV |
| ▸ | S31 | — | 0.064 | 6.642 eV |
| ▸ | S32 | — | 0.005 | 6.697 eV |
| ▸ | S33 | — | 0.101 | 6.715 eV |
| ▸ | S34 | — | 0.117 | 6.794 eV |
| ▸ | S35 | — | 0.079 | 6.817 eV |
| ▸ | S36 | — | 0.358 | 6.834 eV |
| ▸ | S37 | — | 0.080 | 6.857 eV |
| ▸ | S38 | — | 0.026 | 6.921 eV |
| ▸ | S39 | — | 0.001 | 6.978 eV |
| ▸ | S40 | — | 0.290 | 6.996 eV |
| ▸ | S41 | — | 0.219 | 7.028 eV |
| ▸ | S42 | — | 0.014 | 7.079 eV |
| ▸ | S43 | — | 0.028 | 7.138 eV |
| ▸ | S44 | — | 0.059 | 7.149 eV |
| ▸ | S45 | — | 0.033 | 7.163 eV |
| ▸ | S46 | — | 0.077 | 7.177 eV |
| ▸ | S47 | — | 0.208 | 7.212 eV |
| ▸ | S48 | — | 0.069 | 7.244 eV |
| ▸ | S49 | — | 0.010 | 7.296 eV |
| ▸ | S50 | — | 0.072 | 7.327 eV |
| ▸ | S51 | — | 0.063 | 7.331 eV |
| ▸ | S52 | — | 0.147 | 7.389 eV |
| ▸ | S53 | — | 0.004 | 7.415 eV |
| ▸ | S54 | — | 0.030 | 7.428 eV |
| ▸ | S55 | — | 0.015 | 7.448 eV |
| ▸ | S56 | — | 0.081 | 7.483 eV |
| ▸ | S57 | — | 0.130 | 7.511 eV |
| ▸ | S58 | — | 0.030 | 7.539 eV |
| ▸ | S59 | — | 0.009 | 7.548 eV |
| ▸ | S60 | — | 0.161 | 7.556 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:22:48
Added 2026-09-14 09:22:13
Legacy ID None
System
Full Name Tribenzo[b,def,p]chrysene
Short Name tribenzo[b,def,p]chrysene
PubChem CID 181260
Formula C28H16
Mass 352.4 u
Point Group C1
Orientation xy
Aliases
heptacyclo[14.10.2.0^{2,7}.0^{8,28}.0^{9,14}.0^{19,27}.0^{20,25}]octacosa-1(26),2,4,6,8(28),9,11,13,15,17,19(27),20,22,24-tetradecaene
tribenzo[c,f,pqr]tetraphene
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 |
|---|---|---|---|---|---|---|---|
| 2085 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix