TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.305 eV |
| ▸ | S2 | — | 0.081 | 3.470 eV |
| ▸ | S3 | — | 0.008 | 4.044 eV |
| ▸ | S4 | — | 0.001 | 4.111 eV |
| ▸ | S5 | — | 0.227 | 4.175 eV |
| ▸ | S6 | — | 2.084 | 4.222 eV |
| ▸ | S7 | — | 1.705 | 4.247 eV |
| ▸ | S8 | — | 0.396 | 4.278 eV |
| ▸ | S9 | — | 0.149 | 4.388 eV |
| ▸ | S10 | — | 0.068 | 4.443 eV |
| ▸ | S11 | — | 0.049 | 4.492 eV |
| ▸ | S12 | — | 0.010 | 4.554 eV |
| ▸ | S13 | — | 0.010 | 4.600 eV |
| ▸ | S14 | — | 0.099 | 4.730 eV |
| ▸ | S15 | — | 0.027 | 4.813 eV |
| ▸ | S16 | — | 0.006 | 4.833 eV |
| ▸ | S17 | — | 0.023 | 4.909 eV |
| ▸ | S18 | — | 0.004 | 4.961 eV |
| ▸ | S19 | — | 0.147 | 5.050 eV |
| ▸ | S20 | — | 0.132 | 5.090 eV |
| ▸ | S21 | — | 0.061 | 5.149 eV |
| ▸ | S22 | — | 0.009 | 5.179 eV |
| ▸ | S23 | — | 0.007 | 5.202 eV |
| ▸ | S24 | — | 0.062 | 5.277 eV |
| ▸ | S25 | — | 0.006 | 5.308 eV |
| ▸ | S26 | — | 0.006 | 5.325 eV |
| ▸ | S27 | — | 0.000 | 5.339 eV |
| ▸ | S28 | — | 0.031 | 5.431 eV |
| ▸ | S29 | — | 0.219 | 5.491 eV |
| ▸ | S30 | — | 0.001 | 5.496 eV |
| ▸ | S31 | — | 0.241 | 5.525 eV |
| ▸ | S32 | — | 0.168 | 5.555 eV |
| ▸ | S33 | — | 0.146 | 5.579 eV |
| ▸ | S34 | — | 0.146 | 5.581 eV |
| ▸ | S35 | — | 0.012 | 5.630 eV |
| ▸ | S36 | — | 0.152 | 5.643 eV |
| ▸ | S37 | — | 0.760 | 5.658 eV |
| ▸ | S38 | — | 0.017 | 5.679 eV |
| ▸ | S39 | — | 0.039 | 5.725 eV |
| ▸ | S40 | — | 0.016 | 5.746 eV |
| ▸ | S41 | — | 0.332 | 5.762 eV |
| ▸ | S42 | — | 0.320 | 5.769 eV |
| ▸ | S43 | — | 0.429 | 5.792 eV |
| ▸ | S44 | — | 0.140 | 5.835 eV |
| ▸ | S45 | — | 0.319 | 5.851 eV |
| ▸ | S46 | — | 0.167 | 5.879 eV |
| ▸ | S47 | — | 0.072 | 5.902 eV |
| ▸ | S48 | — | 0.067 | 5.931 eV |
| ▸ | S49 | — | 0.097 | 5.939 eV |
| ▸ | S50 | — | 0.040 | 5.961 eV |
| ▸ | S51 | — | 0.026 | 6.014 eV |
| ▸ | S52 | — | 0.079 | 6.029 eV |
| ▸ | S53 | — | 0.043 | 6.037 eV |
| ▸ | S54 | — | 0.129 | 6.051 eV |
| ▸ | S55 | — | 0.012 | 6.095 eV |
| ▸ | S56 | — | 0.214 | 6.107 eV |
| ▸ | S57 | — | 0.010 | 6.135 eV |
| ▸ | S58 | — | 0.040 | 6.139 eV |
| ▸ | S59 | — | 0.168 | 6.158 eV |
| ▸ | S60 | — | 0.167 | 6.177 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -62823.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 00:21:26
Added 2026-09-15 08:55:19
Legacy ID None
System
Full Name 3,4,6-Trimethyl-32-(2,4,6-trimethylphenyl)tetradecacyclo[34.10.2.0^{2,7}.0^{8,45}.0^{10,43}.0^{11,16}.0^{17,42}.0^{20,41}.0^{21,26}.0^{27,40}.0^{29,38}.0^{30,35}.0^{37,46}.0^{39,44}]octatetraconta-1(46),2,4,6,8(45),9,11,13,15,17(42),18,20(41),21,23,25,27,29,31,33,35,37,39,43,47-tetracosaene
Short Name CID139052386
PubChem CID 139052386
Formula C60H38
Mass 759.0 u
Point Group C1
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2199 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix