TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.905 | 2.429 eV |
| ▸ | S2 | A | 0.006 | 3.379 eV |
| ▸ | S3 | A | 0.008 | 3.572 eV |
| ▸ | S4 | B | 0.003 | 3.621 eV |
| ▸ | S5 | B | 0.022 | 4.033 eV |
| ▸ | S6 | A | 0.000 | 4.056 eV |
| ▸ | S7 | B | 0.027 | 4.100 eV |
| ▸ | S8 | B | 0.106 | 4.227 eV |
| ▸ | S9 | A | 0.000 | 4.361 eV |
| ▸ | S10 | B | 0.051 | 4.454 eV |
| ▸ | S11 | A | 0.001 | 4.540 eV |
| ▸ | S12 | B | 0.149 | 4.611 eV |
| ▸ | S13 | B | 0.061 | 4.752 eV |
| ▸ | S14 | A | 0.068 | 4.901 eV |
| ▸ | S15 | B | 0.303 | 4.999 eV |
| ▸ | S16 | B | 0.627 | 5.217 eV |
| ▸ | S17 | A | 0.000 | 5.220 eV |
| ▸ | S18 | A | 0.000 | 5.415 eV |
| ▸ | S19 | A | 0.000 | 5.511 eV |
| ▸ | S20 | B | 0.001 | 5.557 eV |
| ▸ | S21 | A | 0.000 | 5.640 eV |
| ▸ | S22 | A | 0.001 | 5.680 eV |
| ▸ | S23 | B | 0.059 | 5.703 eV |
| ▸ | S24 | A | 0.004 | 5.793 eV |
| ▸ | S25 | A | 0.008 | 5.850 eV |
| ▸ | S26 | A | 0.009 | 5.946 eV |
| ▸ | S27 | A | 0.002 | 6.007 eV |
| ▸ | S28 | B | 0.125 | 6.024 eV |
| ▸ | S29 | B | 0.492 | 6.100 eV |
| ▸ | S30 | A | 0.001 | 6.112 eV |
| ▸ | S31 | B | 0.122 | 6.200 eV |
| ▸ | S32 | B | 0.015 | 6.217 eV |
| ▸ | S33 | A | 0.003 | 6.255 eV |
| ▸ | S34 | B | 0.686 | 6.282 eV |
| ▸ | S35 | A | 0.003 | 6.291 eV |
| ▸ | S36 | A | 0.063 | 6.336 eV |
| ▸ | S37 | B | 0.774 | 6.340 eV |
| ▸ | S38 | A | 0.021 | 6.343 eV |
| ▸ | S39 | A | 0.005 | 6.369 eV |
| ▸ | S40 | B | 0.067 | 6.382 eV |
| ▸ | S41 | A | 0.034 | 6.398 eV |
| ▸ | S42 | B | 0.104 | 6.451 eV |
| ▸ | S43 | B | 0.032 | 6.499 eV |
| ▸ | S44 | B | 0.020 | 6.547 eV |
| ▸ | S45 | A | 0.001 | 6.561 eV |
| ▸ | S46 | B | 0.040 | 6.606 eV |
| ▸ | S47 | A | 0.025 | 6.622 eV |
| ▸ | S48 | B | 0.014 | 6.637 eV |
| ▸ | S49 | A | 0.003 | 6.669 eV |
| ▸ | S50 | B | 0.135 | 6.673 eV |
| ▸ | S51 | B | 0.177 | 6.752 eV |
| ▸ | S52 | A | 0.035 | 6.790 eV |
| ▸ | S53 | B | 0.391 | 6.835 eV |
| ▸ | S54 | A | 0.003 | 6.888 eV |
| ▸ | S55 | B | 0.138 | 6.894 eV |
| ▸ | S56 | B | 0.179 | 6.912 eV |
| ▸ | S57 | A | 0.013 | 6.914 eV |
| ▸ | S58 | B | 0.213 | 6.928 eV |
| ▸ | S59 | A | 0.001 | 6.961 eV |
| ▸ | S60 | B | 0.474 | 6.964 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:53:12
Added 2026-09-14 09:18:22
Legacy ID None
System
Full Name Tetrabenzo[de,hi,op,st]pentacene
Short Name tetrabenzo(de,hi,op,st)pentacene
PubChem CID 136016
Formula C34H18
Mass 426.5 u
Point Group C2
Orientation xy
Aliases
nonacyclo[15.13.1.1^{2,12}.1^{3,7}.1^{18,22}.0^{27,31}.0^{11,34}.0^{16,33}.0^{26,32}]tetratriaconta-1,3,5,7(34),8,10,12(33),13,15,17(31),18,20,22(32),23,25,27,29-heptadecaene
tetrabenzo-[de,hi,op,st]pentacene
tetrabenzo[de, hi, op, st]pentacene
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 |
|---|---|---|---|---|---|---|---|
| 2078 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix