TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 4.374 eV |
| ▸ | S2 | A' | 0.039 | 4.617 eV |
| ▸ | S3 | A" | 0.000 | 4.724 eV |
| ▸ | S4 | A' | 0.047 | 4.782 eV |
| ▸ | S5 | A' | 0.010 | 4.875 eV |
| ▸ | S6 | A' | 1.432 | 5.352 eV |
| ▸ | S7 | A' | 0.002 | 5.385 eV |
| ▸ | S8 | A' | 1.121 | 5.505 eV |
| ▸ | S9 | A' | 0.006 | 5.606 eV |
| ▸ | S10 | A' | 0.148 | 5.698 eV |
| ▸ | S11 | A" | 0.000 | 5.743 eV |
| ▸ | S12 | A' | 0.012 | 5.897 eV |
| ▸ | S13 | A" | 0.000 | 6.139 eV |
| ▸ | S14 | A' | 0.022 | 6.215 eV |
| ▸ | S15 | A" | 0.000 | 6.283 eV |
| ▸ | S16 | A' | 0.035 | 6.309 eV |
| ▸ | S17 | A" | 0.001 | 6.373 eV |
| ▸ | S18 | A' | 0.066 | 6.412 eV |
| ▸ | S19 | A' | 0.014 | 6.532 eV |
| ▸ | S20 | A' | 0.004 | 6.551 eV |
| ▸ | S21 | A' | 0.016 | 6.791 eV |
| ▸ | S22 | A' | 0.150 | 6.875 eV |
| ▸ | S23 | A" | 0.000 | 6.886 eV |
| ▸ | S24 | A' | 0.037 | 6.983 eV |
| ▸ | S25 | A' | 0.365 | 7.089 eV |
| ▸ | S26 | A" | 0.000 | 7.104 eV |
| ▸ | S27 | A' | 0.149 | 7.124 eV |
| ▸ | S28 | A" | 0.002 | 7.181 eV |
| ▸ | S29 | A" | 0.000 | 7.207 eV |
| ▸ | S30 | A' | 0.339 | 7.238 eV |
| ▸ | S31 | A" | 0.002 | 7.246 eV |
| ▸ | S32 | A" | 0.001 | 7.317 eV |
| ▸ | S33 | A' | 0.058 | 7.360 eV |
| ▸ | S34 | A' | 0.210 | 7.371 eV |
| ▸ | S35 | A" | 0.000 | 7.381 eV |
| ▸ | S36 | A" | 0.000 | 7.420 eV |
| ▸ | S37 | A' | 0.641 | 7.448 eV |
| ▸ | S38 | A" | 0.000 | 7.467 eV |
| ▸ | S39 | A" | 0.002 | 7.484 eV |
| ▸ | S40 | A' | 0.161 | 7.514 eV |
| ▸ | S41 | A" | 0.000 | 7.581 eV |
| ▸ | S42 | A" | 0.006 | 7.618 eV |
| ▸ | S43 | A' | 0.075 | 7.672 eV |
| ▸ | S44 | A" | 0.001 | 7.761 eV |
| ▸ | S45 | A' | 0.172 | 7.804 eV |
| ▸ | S46 | A" | 0.009 | 7.868 eV |
| ▸ | S47 | A" | 0.001 | 7.900 eV |
| ▸ | S48 | A' | 0.127 | 7.910 eV |
| ▸ | S49 | A" | 0.000 | 7.922 eV |
| ▸ | S50 | A" | 0.000 | 7.983 eV |
| ▸ | S51 | A' | 0.516 | 7.992 eV |
| ▸ | S52 | A" | 0.002 | 8.042 eV |
| ▸ | S53 | A" | 0.003 | 8.099 eV |
| ▸ | S54 | A' | 0.208 | 8.116 eV |
| ▸ | S55 | A" | 0.001 | 8.122 eV |
| ▸ | S56 | A" | 0.000 | 8.131 eV |
| ▸ | S57 | A" | 0.002 | 8.156 eV |
| ▸ | S58 | A" | 0.003 | 8.233 eV |
| ▸ | S59 | A" | 0.000 | 8.279 eV |
| ▸ | S60 | A' | 0.043 | 8.282 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26934.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:13:39
Added 2026-09-14 06:54:45
Legacy ID None
System
Full Name 2-Iodotriphenylene
Short Name 2-iodotriphenylene
PubChem CID 88955426
Formula C18H11I
Mass 354.2 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1777 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix