TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.051 | 3.183 eV |
| ▸ | S2 | — | 0.015 | 3.379 eV |
| ▸ | S3 | — | 0.006 | 4.097 eV |
| ▸ | S4 | — | 0.176 | 4.256 eV |
| ▸ | S5 | — | 0.166 | 4.294 eV |
| ▸ | S6 | — | 0.495 | 4.351 eV |
| ▸ | S7 | — | 0.033 | 4.387 eV |
| ▸ | S8 | — | 0.026 | 4.639 eV |
| ▸ | S9 | — | 0.258 | 4.713 eV |
| ▸ | S10 | — | 0.212 | 4.750 eV |
| ▸ | S11 | — | 0.994 | 4.809 eV |
| ▸ | S12 | — | 0.013 | 4.977 eV |
| ▸ | S13 | — | 0.430 | 5.067 eV |
| ▸ | S14 | — | 0.089 | 5.127 eV |
| ▸ | S15 | — | 0.320 | 5.258 eV |
| ▸ | S16 | — | 0.042 | 5.305 eV |
| ▸ | S17 | — | 0.016 | 5.356 eV |
| ▸ | S18 | — | 0.018 | 5.395 eV |
| ▸ | S19 | — | 0.003 | 5.515 eV |
| ▸ | S20 | — | 0.453 | 5.629 eV |
| ▸ | S21 | — | 0.012 | 5.717 eV |
| ▸ | S22 | — | 0.003 | 5.808 eV |
| ▸ | S23 | — | 0.006 | 5.839 eV |
| ▸ | S24 | — | 0.083 | 5.912 eV |
| ▸ | S25 | — | 0.142 | 5.961 eV |
| ▸ | S26 | — | 0.099 | 6.048 eV |
| ▸ | S27 | — | 0.096 | 6.087 eV |
| ▸ | S28 | — | 0.139 | 6.119 eV |
| ▸ | S29 | — | 0.041 | 6.163 eV |
| ▸ | S30 | — | 0.133 | 6.225 eV |
| ▸ | S31 | — | 0.291 | 6.234 eV |
| ▸ | S32 | — | 0.033 | 6.274 eV |
| ▸ | S33 | — | 0.152 | 6.350 eV |
| ▸ | S34 | — | 0.014 | 6.392 eV |
| ▸ | S35 | — | 0.007 | 6.399 eV |
| ▸ | S36 | — | 0.071 | 6.441 eV |
| ▸ | S37 | — | 0.030 | 6.485 eV |
| ▸ | S38 | — | 0.015 | 6.506 eV |
| ▸ | S39 | — | 0.089 | 6.562 eV |
| ▸ | S40 | — | 0.011 | 6.565 eV |
| ▸ | S41 | — | 0.133 | 6.601 eV |
| ▸ | S42 | — | 0.498 | 6.636 eV |
| ▸ | S43 | — | 0.164 | 6.682 eV |
| ▸ | S44 | — | 0.083 | 6.719 eV |
| ▸ | S45 | — | 0.002 | 6.772 eV |
| ▸ | S46 | — | 0.230 | 6.801 eV |
| ▸ | S47 | — | 0.586 | 6.822 eV |
| ▸ | S48 | — | 0.039 | 6.850 eV |
| ▸ | S49 | — | 0.170 | 6.859 eV |
| ▸ | S50 | — | 0.046 | 6.884 eV |
| ▸ | S51 | — | 0.062 | 6.921 eV |
| ▸ | S52 | — | 0.073 | 6.945 eV |
| ▸ | S53 | — | 0.101 | 6.953 eV |
| ▸ | S54 | — | 0.003 | 6.966 eV |
| ▸ | S55 | — | 0.058 | 6.993 eV |
| ▸ | S56 | — | 0.101 | 7.009 eV |
| ▸ | S57 | — | 0.051 | 7.055 eV |
| ▸ | S58 | — | 0.018 | 7.139 eV |
| ▸ | S59 | — | 0.075 | 7.149 eV |
| ▸ | S60 | — | 0.103 | 7.162 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:43:58
Added 2026-09-14 07:32:59
Legacy ID None
System
Full Name Benzo[rst]phenanthro[1,10,9-cde]pentaphene
Short Name CID136013
PubChem CID 136013
Formula C34H18
Mass 426.5 u
Point Group C1
Orientation xy
Aliases nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{7,12}.0^{17,31}.0^{24,32}.0^{25,30}]tetratriaconta-1(31),2,4(13),5,7,9,11,14,16,18,20(32),21,23,25,27,29,33-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1860 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix