TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 3.251 eV |
| ▸ | S2 | — | 0.040 | 3.386 eV |
| ▸ | S3 | — | 0.010 | 3.650 eV |
| ▸ | S4 | — | 0.028 | 3.754 eV |
| ▸ | S5 | — | 0.003 | 3.933 eV |
| ▸ | S6 | — | 0.141 | 4.028 eV |
| ▸ | S7 | — | 1.726 | 4.078 eV |
| ▸ | S8 | — | 1.626 | 4.088 eV |
| ▸ | S9 | — | 0.051 | 4.346 eV |
| ▸ | S10 | — | 0.001 | 4.504 eV |
| ▸ | S11 | — | 0.009 | 4.560 eV |
| ▸ | S12 | — | 0.022 | 4.598 eV |
| ▸ | S13 | — | 0.065 | 4.650 eV |
| ▸ | S14 | — | 0.009 | 4.791 eV |
| ▸ | S15 | — | 0.026 | 4.855 eV |
| ▸ | S16 | — | 0.016 | 4.976 eV |
| ▸ | S17 | — | 0.112 | 4.993 eV |
| ▸ | S18 | — | 0.025 | 5.015 eV |
| ▸ | S19 | — | 0.052 | 5.042 eV |
| ▸ | S20 | — | 0.156 | 5.078 eV |
| ▸ | S21 | — | 0.002 | 5.125 eV |
| ▸ | S22 | — | 0.014 | 5.247 eV |
| ▸ | S23 | — | 0.186 | 5.263 eV |
| ▸ | S24 | — | 0.168 | 5.269 eV |
| ▸ | S25 | — | 0.084 | 5.297 eV |
| ▸ | S26 | — | 0.188 | 5.305 eV |
| ▸ | S27 | — | 0.469 | 5.321 eV |
| ▸ | S28 | — | 0.469 | 5.334 eV |
| ▸ | S29 | — | 0.124 | 5.347 eV |
| ▸ | S30 | — | 0.037 | 5.371 eV |
| ▸ | S31 | — | 0.044 | 5.397 eV |
| ▸ | S32 | — | 0.011 | 5.423 eV |
| ▸ | S33 | — | 0.136 | 5.447 eV |
| ▸ | S34 | — | 0.074 | 5.456 eV |
| ▸ | S35 | — | 0.048 | 5.487 eV |
| ▸ | S36 | — | 0.027 | 5.492 eV |
| ▸ | S37 | — | 0.018 | 5.522 eV |
| ▸ | S38 | — | 0.229 | 5.584 eV |
| ▸ | S39 | — | 0.115 | 5.586 eV |
| ▸ | S40 | — | 0.328 | 5.618 eV |
| ▸ | S41 | — | 0.040 | 5.702 eV |
| ▸ | S42 | — | 0.038 | 5.723 eV |
| ▸ | S43 | — | 0.004 | 5.757 eV |
| ▸ | S44 | — | 0.018 | 5.774 eV |
| ▸ | S45 | — | 0.001 | 5.799 eV |
| ▸ | S46 | — | 0.008 | 5.884 eV |
| ▸ | S47 | — | 0.002 | 5.928 eV |
| ▸ | S48 | — | 0.003 | 6.037 eV |
| ▸ | S49 | — | 0.009 | 6.066 eV |
| ▸ | S50 | — | 0.010 | 6.116 eV |
| ▸ | S51 | — | 0.000 | 6.132 eV |
| ▸ | S52 | — | 0.045 | 6.155 eV |
| ▸ | S53 | — | 0.075 | 6.168 eV |
| ▸ | S54 | — | 0.005 | 6.189 eV |
| ▸ | S55 | — | 0.026 | 6.237 eV |
| ▸ | S56 | — | 0.011 | 6.244 eV |
| ▸ | S57 | — | 0.125 | 6.259 eV |
| ▸ | S58 | — | 0.370 | 6.291 eV |
| ▸ | S59 | — | 0.335 | 6.339 eV |
| ▸ | S60 | — | 0.002 | 6.358 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55553.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:19:14
Added 2026-09-15 10:08:49
Legacy ID None
System
Full Name 3,4-Difluorotridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene
Short Name CID175868777
PubChem CID 175868777
Formula C48H22F2
Mass 636.7 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 |
|---|---|---|---|---|---|---|---|
| 2275 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix