TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.026 | 3.799 eV |
| ▸ | S2 | B | 0.119 | 4.003 eV |
| ▸ | S3 | B | 0.084 | 4.411 eV |
| ▸ | S4 | B | 0.307 | 4.464 eV |
| ▸ | S5 | A | 0.199 | 4.621 eV |
| ▸ | S6 | A | 0.014 | 4.693 eV |
| ▸ | S7 | A | 0.000 | 4.910 eV |
| ▸ | S8 | B | 0.169 | 5.084 eV |
| ▸ | S9 | A | 0.643 | 5.125 eV |
| ▸ | S10 | B | 0.026 | 5.273 eV |
| ▸ | S11 | B | 0.325 | 5.420 eV |
| ▸ | S12 | A | 1.494 | 5.605 eV |
| ▸ | S13 | A | 0.002 | 5.621 eV |
| ▸ | S14 | B | 0.007 | 5.877 eV |
| ▸ | S15 | B | 0.075 | 5.896 eV |
| ▸ | S16 | A | 0.068 | 5.944 eV |
| ▸ | S17 | A | 0.003 | 6.084 eV |
| ▸ | S18 | B | 0.065 | 6.096 eV |
| ▸ | S19 | A | 0.072 | 6.115 eV |
| ▸ | S20 | B | 0.012 | 6.249 eV |
| ▸ | S21 | A | 0.752 | 6.278 eV |
| ▸ | S22 | B | 0.049 | 6.289 eV |
| ▸ | S23 | B | 0.026 | 6.330 eV |
| ▸ | S24 | B | 0.003 | 6.423 eV |
| ▸ | S25 | A | 0.013 | 6.441 eV |
| ▸ | S26 | A | 0.005 | 6.520 eV |
| ▸ | S27 | B | 0.062 | 6.551 eV |
| ▸ | S28 | B | 0.030 | 6.608 eV |
| ▸ | S29 | A | 0.074 | 6.685 eV |
| ▸ | S30 | A | 0.008 | 6.758 eV |
| ▸ | S31 | A | 0.253 | 6.781 eV |
| ▸ | S32 | B | 0.135 | 6.789 eV |
| ▸ | S33 | B | 0.006 | 6.826 eV |
| ▸ | S34 | A | 0.043 | 6.907 eV |
| ▸ | S35 | B | 0.106 | 6.986 eV |
| ▸ | S36 | A | 0.014 | 7.026 eV |
| ▸ | S37 | A | 0.008 | 7.090 eV |
| ▸ | S38 | A | 0.054 | 7.102 eV |
| ▸ | S39 | B | 0.196 | 7.133 eV |
| ▸ | S40 | A | 0.037 | 7.135 eV |
| ▸ | S41 | B | 0.157 | 7.210 eV |
| ▸ | S42 | B | 0.043 | 7.225 eV |
| ▸ | S43 | A | 0.010 | 7.241 eV |
| ▸ | S44 | B | 0.134 | 7.267 eV |
| ▸ | S45 | A | 0.106 | 7.280 eV |
| ▸ | S46 | A | 0.230 | 7.342 eV |
| ▸ | S47 | A | 0.025 | 7.410 eV |
| ▸ | S48 | B | 0.031 | 7.423 eV |
| ▸ | S49 | B | 0.098 | 7.439 eV |
| ▸ | S50 | A | 0.017 | 7.460 eV |
| ▸ | S51 | B | 0.003 | 7.484 eV |
| ▸ | S52 | A | 0.003 | 7.487 eV |
| ▸ | S53 | B | 0.027 | 7.515 eV |
| ▸ | S54 | B | 0.048 | 7.545 eV |
| ▸ | S55 | A | 0.064 | 7.545 eV |
| ▸ | S56 | B | 0.052 | 7.581 eV |
| ▸ | S57 | B | 0.035 | 7.633 eV |
| ▸ | S58 | A | 0.002 | 7.671 eV |
| ▸ | S59 | B | 0.004 | 7.673 eV |
| ▸ | S60 | A | 0.001 | 7.697 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38013.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:35:34
Added 2026-09-14 07:15:35
Legacy ID None
System
Full Name 3,4,5,6-Tetrafluorodibenzo[c,g]triphenylene
Short Name CID11304127
PubChem CID 11304127
Formula C26H12F4
Mass 400.4 u
Point Group C2
Orientation xy
Aliases 13,14,15,16-tetrafluorohexacyclo[16.8.0.0^{2,11}.0^{3,8}.0^{12,17}.0^{21,26}]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1826 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix