TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 4.335 eV |
| ▸ | S2 | — | 0.024 | 4.564 eV |
| ▸ | S3 | — | 0.003 | 4.824 eV |
| ▸ | S4 | — | 0.003 | 4.843 eV |
| ▸ | S5 | — | 0.557 | 5.067 eV |
| ▸ | S6 | — | 0.034 | 5.320 eV |
| ▸ | S7 | — | 0.487 | 5.417 eV |
| ▸ | S8 | — | 0.910 | 5.439 eV |
| ▸ | S9 | — | 0.345 | 5.615 eV |
| ▸ | S10 | — | 0.056 | 5.768 eV |
| ▸ | S11 | — | 0.037 | 5.952 eV |
| ▸ | S12 | — | 0.064 | 6.102 eV |
| ▸ | S13 | — | 0.003 | 6.173 eV |
| ▸ | S14 | — | 0.033 | 6.195 eV |
| ▸ | S15 | — | 0.067 | 6.232 eV |
| ▸ | S16 | — | 0.063 | 6.355 eV |
| ▸ | S17 | — | 0.030 | 6.367 eV |
| ▸ | S18 | — | 0.012 | 6.482 eV |
| ▸ | S19 | — | 0.048 | 6.545 eV |
| ▸ | S20 | — | 0.023 | 6.590 eV |
| ▸ | S21 | — | 0.037 | 6.634 eV |
| ▸ | S22 | — | 0.044 | 6.664 eV |
| ▸ | S23 | — | 0.485 | 6.799 eV |
| ▸ | S24 | — | 0.115 | 6.806 eV |
| ▸ | S25 | — | 0.086 | 6.845 eV |
| ▸ | S26 | — | 0.145 | 6.908 eV |
| ▸ | S27 | — | 0.143 | 6.962 eV |
| ▸ | S28 | — | 0.172 | 6.991 eV |
| ▸ | S29 | — | 0.274 | 7.023 eV |
| ▸ | S30 | — | 0.052 | 7.103 eV |
| ▸ | S31 | — | 0.021 | 7.135 eV |
| ▸ | S32 | — | 0.037 | 7.155 eV |
| ▸ | S33 | — | 0.030 | 7.174 eV |
| ▸ | S34 | — | 0.026 | 7.177 eV |
| ▸ | S35 | — | 0.257 | 7.265 eV |
| ▸ | S36 | — | 0.169 | 7.298 eV |
| ▸ | S37 | — | 0.025 | 7.341 eV |
| ▸ | S38 | — | 0.081 | 7.349 eV |
| ▸ | S39 | — | 0.018 | 7.389 eV |
| ▸ | S40 | — | 0.049 | 7.396 eV |
| ▸ | S41 | — | 0.013 | 7.421 eV |
| ▸ | S42 | — | 0.034 | 7.442 eV |
| ▸ | S43 | — | 0.097 | 7.454 eV |
| ▸ | S44 | — | 0.124 | 7.506 eV |
| ▸ | S45 | — | 0.005 | 7.548 eV |
| ▸ | S46 | — | 0.047 | 7.549 eV |
| ▸ | S47 | — | 0.065 | 7.575 eV |
| ▸ | S48 | — | 0.101 | 7.588 eV |
| ▸ | S49 | — | 0.264 | 7.602 eV |
| ▸ | S50 | — | 0.088 | 7.660 eV |
| ▸ | S51 | — | 0.133 | 7.720 eV |
| ▸ | S52 | — | 0.016 | 7.747 eV |
| ▸ | S53 | — | 0.003 | 7.754 eV |
| ▸ | S54 | — | 0.031 | 7.826 eV |
| ▸ | S55 | — | 0.067 | 7.844 eV |
| ▸ | S56 | — | 0.044 | 7.885 eV |
| ▸ | S57 | — | 0.113 | 7.894 eV |
| ▸ | S58 | — | 0.221 | 7.910 eV |
| ▸ | S59 | — | 0.098 | 7.926 eV |
| ▸ | S60 | — | 0.045 | 7.934 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25135.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:06:57
Added 2026-09-10 19:31:24
Legacy ID None
System
Full Name 1-Phenyltriphenylene
Short Name 1-phenyltriphenylene
PubChem CID 1737873
Formula C24H16
Mass 304.4 u
Point Group C1
Orientation xy
Aliases Triphenylene, 1-phenyl-
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 |
|---|---|---|---|---|---|---|---|
| 1166 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix