TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.027 | 2.366 eV |
| ▸ | S2 | A1 | 0.004 | 3.224 eV |
| ▸ | S3 | B2 | 0.002 | 3.269 eV |
| ▸ | S4 | B2 | 0.001 | 3.345 eV |
| ▸ | S5 | A1 | 0.014 | 3.496 eV |
| ▸ | S6 | A1 | 0.044 | 3.640 eV |
| ▸ | S7 | B2 | 0.003 | 3.650 eV |
| ▸ | S8 | A1 | 0.043 | 3.826 eV |
| ▸ | S9 | B2 | 0.032 | 3.918 eV |
| ▸ | S10 | A1 | 0.484 | 4.122 eV |
| ▸ | S11 | B2 | 0.008 | 4.159 eV |
| ▸ | S12 | B2 | 0.013 | 4.447 eV |
| ▸ | S13 | B2 | 0.037 | 4.470 eV |
| ▸ | S14 | A1 | 0.795 | 4.539 eV |
| ▸ | S15 | A1 | 0.064 | 4.639 eV |
| ▸ | S16 | B2 | 0.012 | 4.659 eV |
| ▸ | S17 | B2 | 0.002 | 4.857 eV |
| ▸ | S18 | A1 | 0.040 | 4.858 eV |
| ▸ | S19 | A1 | 0.020 | 4.930 eV |
| ▸ | S20 | B2 | 0.170 | 4.985 eV |
| ▸ | S21 | B2 | 0.004 | 5.060 eV |
| ▸ | S22 | A1 | 0.001 | 5.084 eV |
| ▸ | S23 | B2 | 0.084 | 5.154 eV |
| ▸ | S24 | A1 | 0.000 | 5.175 eV |
| ▸ | S25 | A1 | 0.024 | 5.177 eV |
| ▸ | S26 | A1 | 0.001 | 5.247 eV |
| ▸ | S27 | B2 | 0.032 | 5.305 eV |
| ▸ | S28 | B2 | 0.048 | 5.384 eV |
| ▸ | S29 | B2 | 0.147 | 5.406 eV |
| ▸ | S30 | A1 | 0.001 | 5.437 eV |
| ▸ | S31 | A1 | 0.038 | 5.484 eV |
| ▸ | S32 | A1 | 0.059 | 5.509 eV |
| ▸ | S33 | B2 | 0.813 | 5.520 eV |
| ▸ | S34 | A1 | 0.289 | 5.522 eV |
| ▸ | S35 | A1 | 0.104 | 5.580 eV |
| ▸ | S36 | A1 | 0.429 | 5.661 eV |
| ▸ | S37 | B2 | 0.589 | 5.685 eV |
| ▸ | S38 | A1 | 0.056 | 5.686 eV |
| ▸ | S39 | B2 | 0.759 | 5.719 eV |
| ▸ | S40 | B1 | 0.000 | 5.777 eV |
| ▸ | S41 | B2 | 0.556 | 5.787 eV |
| ▸ | S42 | B2 | 0.145 | 5.815 eV |
| ▸ | S43 | A1 | 0.006 | 5.837 eV |
| ▸ | S44 | B2 | 0.090 | 5.850 eV |
| ▸ | S45 | A2 | 0.000 | 5.855 eV |
| ▸ | S46 | B2 | 0.006 | 5.909 eV |
| ▸ | S47 | A1 | 0.020 | 5.941 eV |
| ▸ | S48 | B2 | 0.027 | 5.967 eV |
| ▸ | S49 | A1 | 0.138 | 6.036 eV |
| ▸ | S50 | B2 | 0.007 | 6.078 eV |
| ▸ | S51 | A1 | 0.000 | 6.122 eV |
| ▸ | S52 | A2 | 0.000 | 6.156 eV |
| ▸ | S53 | A1 | 0.014 | 6.172 eV |
| ▸ | S54 | B2 | 0.250 | 6.200 eV |
| ▸ | S55 | A1 | 0.024 | 6.254 eV |
| ▸ | S56 | B2 | 0.009 | 6.261 eV |
| ▸ | S57 | A1 | 0.002 | 6.279 eV |
| ▸ | S58 | B1 | 0.000 | 6.283 eV |
| ▸ | S59 | A2 | 0.000 | 6.292 eV |
| ▸ | S60 | B2 | 0.193 | 6.302 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -47982.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 00:37:35
Added 2026-09-15 08:09:28
Legacy ID None
System
Full Name Pentadecacyclo[28.16.0.0^{2,11}.0^{3,44}.0^{4,9}.0^{5,42}.0^{8,17}.0^{10,15}.0^{12,29}.0^{13,26}.0^{14,23}.0^{16,21}.0^{33,46}.0^{36,45}.0^{38,43}]hexatetraconta-1(30),2,4,6,8,10,12(29),13(26),14(23),15,17,19,21,24,27,31,33(46),34,36(45),37,39,41,43-tricosaene
Short Name CID135082314
PubChem CID 135082314
Formula C46H18
Mass 570.6 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2148 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix