TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.077 | 3.995 eV |
| ▸ | S2 | — | 0.002 | 4.022 eV |
| ▸ | S3 | — | 0.026 | 4.572 eV |
| ▸ | S4 | — | 0.039 | 4.753 eV |
| ▸ | S5 | — | 0.396 | 4.825 eV |
| ▸ | S6 | — | 1.143 | 4.911 eV |
| ▸ | S7 | — | 0.178 | 5.236 eV |
| ▸ | S8 | — | 0.301 | 5.274 eV |
| ▸ | S9 | — | 0.071 | 5.351 eV |
| ▸ | S10 | — | 0.241 | 5.399 eV |
| ▸ | S11 | — | 0.011 | 5.600 eV |
| ▸ | S12 | — | 0.229 | 5.624 eV |
| ▸ | S13 | — | 0.204 | 5.678 eV |
| ▸ | S14 | — | 0.031 | 5.788 eV |
| ▸ | S15 | — | 0.401 | 5.832 eV |
| ▸ | S16 | — | 0.001 | 5.880 eV |
| ▸ | S17 | — | 0.052 | 5.991 eV |
| ▸ | S18 | — | 0.016 | 6.101 eV |
| ▸ | S19 | — | 0.008 | 6.183 eV |
| ▸ | S20 | — | 0.113 | 6.196 eV |
| ▸ | S21 | — | 0.005 | 6.306 eV |
| ▸ | S22 | — | 0.010 | 6.353 eV |
| ▸ | S23 | — | 0.006 | 6.381 eV |
| ▸ | S24 | — | 0.019 | 6.452 eV |
| ▸ | S25 | — | 0.031 | 6.538 eV |
| ▸ | S26 | — | 0.110 | 6.573 eV |
| ▸ | S27 | — | 0.543 | 6.595 eV |
| ▸ | S28 | — | 0.023 | 6.627 eV |
| ▸ | S29 | — | 0.160 | 6.669 eV |
| ▸ | S30 | — | 0.010 | 6.681 eV |
| ▸ | S31 | — | 0.051 | 6.716 eV |
| ▸ | S32 | — | 0.086 | 6.743 eV |
| ▸ | S33 | — | 0.041 | 6.799 eV |
| ▸ | S34 | — | 0.099 | 6.812 eV |
| ▸ | S35 | — | 0.009 | 6.860 eV |
| ▸ | S36 | — | 0.157 | 6.894 eV |
| ▸ | S37 | — | 0.164 | 6.901 eV |
| ▸ | S38 | — | 0.177 | 6.941 eV |
| ▸ | S39 | — | 0.133 | 6.976 eV |
| ▸ | S40 | — | 0.232 | 7.018 eV |
| ▸ | S41 | — | 0.068 | 7.080 eV |
| ▸ | S42 | — | 0.018 | 7.109 eV |
| ▸ | S43 | — | 0.052 | 7.182 eV |
| ▸ | S44 | — | 0.244 | 7.204 eV |
| ▸ | S45 | — | 0.063 | 7.232 eV |
| ▸ | S46 | — | 0.016 | 7.255 eV |
| ▸ | S47 | — | 0.188 | 7.282 eV |
| ▸ | S48 | — | 0.014 | 7.286 eV |
| ▸ | S49 | — | 0.102 | 7.314 eV |
| ▸ | S50 | — | 0.218 | 7.351 eV |
| ▸ | S51 | — | 0.006 | 7.363 eV |
| ▸ | S52 | — | 0.003 | 7.375 eV |
| ▸ | S53 | — | 0.053 | 7.429 eV |
| ▸ | S54 | — | 0.004 | 7.470 eV |
| ▸ | S55 | — | 0.001 | 7.520 eV |
| ▸ | S56 | — | 0.011 | 7.522 eV |
| ▸ | S57 | — | 0.047 | 7.538 eV |
| ▸ | S58 | — | 0.005 | 7.562 eV |
| ▸ | S59 | — | 0.020 | 7.586 eV |
| ▸ | S60 | — | 0.015 | 7.616 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29315.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:21:53
Added 2026-09-14 07:06:45
Legacy ID None
System
Full Name 9-Phenylbenzo[b]triphenylene
Short Name 9-phenylbenzo[b]triphenylene
PubChem CID 1737847
Formula C28H18
Mass 354.5 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1809 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix