TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.978 | 3.109 eV |
| ▸ | S2 | — | 0.018 | 3.338 eV |
| ▸ | S3 | — | 0.040 | 4.071 eV |
| ▸ | S4 | — | 0.246 | 4.158 eV |
| ▸ | S5 | — | 0.135 | 4.305 eV |
| ▸ | S6 | — | 0.007 | 4.387 eV |
| ▸ | S7 | — | 0.109 | 4.501 eV |
| ▸ | S8 | — | 0.917 | 4.548 eV |
| ▸ | S9 | — | 0.359 | 4.636 eV |
| ▸ | S10 | — | 0.023 | 4.732 eV |
| ▸ | S11 | — | 0.258 | 4.779 eV |
| ▸ | S12 | — | 0.165 | 4.891 eV |
| ▸ | S13 | — | 0.044 | 4.961 eV |
| ▸ | S14 | — | 0.088 | 5.108 eV |
| ▸ | S15 | — | 0.007 | 5.256 eV |
| ▸ | S16 | — | 0.453 | 5.353 eV |
| ▸ | S17 | — | 0.757 | 5.394 eV |
| ▸ | S18 | — | 0.124 | 5.518 eV |
| ▸ | S19 | — | 0.031 | 5.546 eV |
| ▸ | S20 | — | 0.236 | 5.622 eV |
| ▸ | S21 | — | 0.001 | 5.670 eV |
| ▸ | S22 | — | 0.018 | 5.697 eV |
| ▸ | S23 | — | 0.032 | 5.793 eV |
| ▸ | S24 | — | 0.065 | 5.940 eV |
| ▸ | S25 | — | 0.116 | 5.948 eV |
| ▸ | S26 | — | 0.130 | 5.983 eV |
| ▸ | S27 | — | 0.033 | 6.053 eV |
| ▸ | S28 | — | 0.140 | 6.108 eV |
| ▸ | S29 | — | 0.007 | 6.112 eV |
| ▸ | S30 | — | 0.033 | 6.143 eV |
| ▸ | S31 | — | 0.208 | 6.262 eV |
| ▸ | S32 | — | 0.078 | 6.294 eV |
| ▸ | S33 | — | 0.035 | 6.368 eV |
| ▸ | S34 | — | 0.009 | 6.418 eV |
| ▸ | S35 | — | 0.045 | 6.421 eV |
| ▸ | S36 | — | 0.007 | 6.428 eV |
| ▸ | S37 | — | 0.080 | 6.454 eV |
| ▸ | S38 | — | 0.020 | 6.527 eV |
| ▸ | S39 | — | 0.131 | 6.564 eV |
| ▸ | S40 | — | 0.009 | 6.572 eV |
| ▸ | S41 | — | 0.025 | 6.609 eV |
| ▸ | S42 | — | 0.006 | 6.671 eV |
| ▸ | S43 | — | 0.011 | 6.685 eV |
| ▸ | S44 | — | 0.237 | 6.702 eV |
| ▸ | S45 | — | 0.931 | 6.736 eV |
| ▸ | S46 | — | 0.034 | 6.748 eV |
| ▸ | S47 | — | 0.010 | 6.807 eV |
| ▸ | S48 | — | 0.021 | 6.836 eV |
| ▸ | S49 | — | 0.266 | 6.844 eV |
| ▸ | S50 | — | 0.003 | 6.873 eV |
| ▸ | S51 | — | 0.079 | 6.896 eV |
| ▸ | S52 | — | 0.114 | 6.925 eV |
| ▸ | S53 | — | 0.001 | 6.946 eV |
| ▸ | S54 | — | 0.078 | 6.959 eV |
| ▸ | S55 | — | 0.097 | 7.016 eV |
| ▸ | S56 | — | 0.610 | 7.029 eV |
| ▸ | S57 | — | 0.260 | 7.037 eV |
| ▸ | S58 | — | 0.116 | 7.079 eV |
| ▸ | S59 | — | 0.026 | 7.111 eV |
| ▸ | S60 | — | 0.023 | 7.134 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 09:36:11
Added 2026-09-14 07:33:34
Legacy ID None
System
Full Name Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene
Short Name Violanthrene B
PubChem CID 136015
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^{6,11}.0^{17,31}.0^{24,32}.0^{25,30}]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20(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 |
|---|---|---|---|---|---|---|---|
| 1861 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix