TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.179 | 3.850 eV |
| ▸ | S2 | A | 0.001 | 3.898 eV |
| ▸ | S3 | B | 0.004 | 4.553 eV |
| ▸ | S4 | A | 1.158 | 4.667 eV |
| ▸ | S5 | A | 0.059 | 4.738 eV |
| ▸ | S6 | B | 0.047 | 4.746 eV |
| ▸ | S7 | B | 0.329 | 5.029 eV |
| ▸ | S8 | B | 0.208 | 5.164 eV |
| ▸ | S9 | A | 0.015 | 5.225 eV |
| ▸ | S10 | B | 0.010 | 5.290 eV |
| ▸ | S11 | A | 0.007 | 5.320 eV |
| ▸ | S12 | B | 0.029 | 5.343 eV |
| ▸ | S13 | A | 0.497 | 5.397 eV |
| ▸ | S14 | B | 0.007 | 5.525 eV |
| ▸ | S15 | A | 0.129 | 5.606 eV |
| ▸ | S16 | B | 0.098 | 5.620 eV |
| ▸ | S17 | A | 0.010 | 5.664 eV |
| ▸ | S18 | A | 0.002 | 5.720 eV |
| ▸ | S19 | B | 0.429 | 5.823 eV |
| ▸ | S20 | B | 0.096 | 5.846 eV |
| ▸ | S21 | A | 0.009 | 5.880 eV |
| ▸ | S22 | B | 0.002 | 6.009 eV |
| ▸ | S23 | A | 0.015 | 6.058 eV |
| ▸ | S24 | B | 0.008 | 6.087 eV |
| ▸ | S25 | A | 0.008 | 6.097 eV |
| ▸ | S26 | B | 0.069 | 6.172 eV |
| ▸ | S27 | B | 0.026 | 6.202 eV |
| ▸ | S28 | B | 0.022 | 6.281 eV |
| ▸ | S29 | A | 0.014 | 6.282 eV |
| ▸ | S30 | A | 0.000 | 6.339 eV |
| ▸ | S31 | B | 0.031 | 6.387 eV |
| ▸ | S32 | A | 0.042 | 6.392 eV |
| ▸ | S33 | A | 0.012 | 6.411 eV |
| ▸ | S34 | B | 0.044 | 6.417 eV |
| ▸ | S35 | A | 0.031 | 6.453 eV |
| ▸ | S36 | A | 0.420 | 6.518 eV |
| ▸ | S37 | B | 0.029 | 6.525 eV |
| ▸ | S38 | B | 0.021 | 6.596 eV |
| ▸ | S39 | A | 0.005 | 6.618 eV |
| ▸ | S40 | B | 0.002 | 6.635 eV |
| ▸ | S41 | B | 0.435 | 6.673 eV |
| ▸ | S42 | A | 0.014 | 6.690 eV |
| ▸ | S43 | B | 0.049 | 6.731 eV |
| ▸ | S44 | A | 0.006 | 6.738 eV |
| ▸ | S45 | A | 0.014 | 6.752 eV |
| ▸ | S46 | A | 0.002 | 6.772 eV |
| ▸ | S47 | A | 0.001 | 6.829 eV |
| ▸ | S48 | B | 0.278 | 6.837 eV |
| ▸ | S49 | B | 0.057 | 6.860 eV |
| ▸ | S50 | B | 0.020 | 6.887 eV |
| ▸ | S51 | A | 0.142 | 6.915 eV |
| ▸ | S52 | A | 0.000 | 6.970 eV |
| ▸ | S53 | B | 0.757 | 6.978 eV |
| ▸ | S54 | A | 0.001 | 7.051 eV |
| ▸ | S55 | B | 0.326 | 7.069 eV |
| ▸ | S56 | B | 0.104 | 7.104 eV |
| ▸ | S57 | A | 0.042 | 7.124 eV |
| ▸ | S58 | B | 0.009 | 7.178 eV |
| ▸ | S59 | A | 0.000 | 7.189 eV |
| ▸ | S60 | A | 0.095 | 7.201 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35601.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:39:46
Added 2026-09-14 07:07:33
Legacy ID None
System
Full Name 9,14-Diphenylbenzo[b]triphenylene
Short Name 9,14-diphenylbenzo[b]triphenylene
PubChem CID 13164920
Formula C34H22
Mass 430.6 u
Point Group C2
Orientation xy
Aliases 9,14-Diphenyldibenzo[a,c]anthracene
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 |
|---|---|---|---|---|---|---|---|
| 1811 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix