TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.257 | 2.895 eV |
| ▸ | S2 | B2 | 0.001 | 3.692 eV |
| ▸ | S3 | B2 | 0.005 | 3.955 eV |
| ▸ | S4 | A1 | 0.003 | 4.163 eV |
| ▸ | S5 | A1 | 0.014 | 4.230 eV |
| ▸ | S6 | B2 | 0.056 | 4.417 eV |
| ▸ | S7 | A1 | 0.003 | 4.440 eV |
| ▸ | S8 | B2 | 0.015 | 4.761 eV |
| ▸ | S9 | A1 | 0.013 | 4.784 eV |
| ▸ | S10 | B2 | 0.058 | 4.852 eV |
| ▸ | S11 | A1 | 0.064 | 5.149 eV |
| ▸ | S12 | A1 | 0.003 | 5.258 eV |
| ▸ | S13 | B2 | 0.066 | 5.381 eV |
| ▸ | S14 | A1 | 0.098 | 5.505 eV |
| ▸ | S15 | B2 | 0.005 | 5.530 eV |
| ▸ | S16 | B2 | 0.238 | 5.633 eV |
| ▸ | S17 | A1 | 0.060 | 5.699 eV |
| ▸ | S18 | A1 | 0.159 | 5.824 eV |
| ▸ | S19 | B2 | 0.089 | 5.851 eV |
| ▸ | S20 | A1 | 0.165 | 5.927 eV |
| ▸ | S21 | B2 | 0.044 | 5.929 eV |
| ▸ | S22 | B2 | 0.000 | 6.007 eV |
| ▸ | S23 | A1 | 0.039 | 6.015 eV |
| ▸ | S24 | A1 | 0.032 | 6.098 eV |
| ▸ | S25 | A2 | 0.000 | 6.106 eV |
| ▸ | S26 | A1 | 0.004 | 6.168 eV |
| ▸ | S27 | B1 | 0.001 | 6.169 eV |
| ▸ | S28 | A2 | 0.000 | 6.171 eV |
| ▸ | S29 | B2 | 1.962 | 6.192 eV |
| ▸ | S30 | B1 | 0.000 | 6.222 eV |
| ▸ | S31 | A2 | 0.000 | 6.224 eV |
| ▸ | S32 | B2 | 0.322 | 6.280 eV |
| ▸ | S33 | B2 | 0.445 | 6.369 eV |
| ▸ | S34 | B2 | 0.012 | 6.410 eV |
| ▸ | S35 | A1 | 0.009 | 6.446 eV |
| ▸ | S36 | B2 | 0.856 | 6.503 eV |
| ▸ | S37 | A2 | 0.000 | 6.509 eV |
| ▸ | S38 | A1 | 0.011 | 6.545 eV |
| ▸ | S39 | A1 | 0.019 | 6.593 eV |
| ▸ | S40 | B1 | 0.000 | 6.629 eV |
| ▸ | S41 | B2 | 0.000 | 6.687 eV |
| ▸ | S42 | B1 | 0.000 | 6.739 eV |
| ▸ | S43 | B2 | 0.044 | 6.831 eV |
| ▸ | S44 | A2 | 0.000 | 6.861 eV |
| ▸ | S45 | A2 | 0.000 | 6.898 eV |
| ▸ | S46 | A1 | 0.329 | 6.918 eV |
| ▸ | S47 | A1 | 0.069 | 6.969 eV |
| ▸ | S48 | B2 | 0.140 | 7.022 eV |
| ▸ | S49 | B1 | 0.002 | 7.035 eV |
| ▸ | S50 | A1 | 0.018 | 7.041 eV |
| ▸ | S51 | B2 | 0.018 | 7.041 eV |
| ▸ | S52 | A1 | 0.109 | 7.068 eV |
| ▸ | S53 | B2 | 0.016 | 7.113 eV |
| ▸ | S54 | A1 | 0.532 | 7.120 eV |
| ▸ | S55 | A2 | 0.000 | 7.127 eV |
| ▸ | S56 | B1 | 0.002 | 7.170 eV |
| ▸ | S57 | B2 | 0.005 | 7.231 eV |
| ▸ | S58 | A1 | 0.087 | 7.242 eV |
| ▸ | S59 | B2 | 0.000 | 7.275 eV |
| ▸ | S60 | A1 | 0.005 | 7.292 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35570.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:55:47
Added 2026-09-14 09:25:03
Legacy ID None
System
Full Name 5,10-Dihydroanthra[9,1,2-cde]benzo[rst]pentaphene
Short Name violanthrene
PubChem CID 135962
Formula C34H20
Mass 428.5 u
Point Group C2v
Orientation yz
Aliases nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2091 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix