TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.246 | 2.918 eV |
| ▸ | S2 | Ag | 0.000 | 3.680 eV |
| ▸ | S3 | Ag | 0.000 | 3.818 eV |
| ▸ | S4 | Bu | 0.001 | 4.171 eV |
| ▸ | S5 | Ag | 0.000 | 4.306 eV |
| ▸ | S6 | Ag | 0.000 | 4.471 eV |
| ▸ | S7 | Ag | 0.000 | 4.682 eV |
| ▸ | S8 | Bu | 0.097 | 4.696 eV |
| ▸ | S9 | Ag | 0.000 | 4.783 eV |
| ▸ | S10 | Bu | 0.177 | 4.863 eV |
| ▸ | S11 | Ag | 0.000 | 5.018 eV |
| ▸ | S12 | Bu | 0.088 | 5.180 eV |
| ▸ | S13 | Bu | 0.178 | 5.291 eV |
| ▸ | S14 | Ag | 0.000 | 5.424 eV |
| ▸ | S15 | Bu | 0.081 | 5.518 eV |
| ▸ | S16 | Bu | 0.098 | 5.692 eV |
| ▸ | S17 | Bu | 0.210 | 5.724 eV |
| ▸ | S18 | Ag | 0.000 | 5.791 eV |
| ▸ | S19 | Ag | 0.000 | 5.850 eV |
| ▸ | S20 | Bu | 0.111 | 5.933 eV |
| ▸ | S21 | Bu | 0.411 | 5.971 eV |
| ▸ | S22 | Ag | 0.000 | 6.014 eV |
| ▸ | S23 | Bu | 0.046 | 6.065 eV |
| ▸ | S24 | Ag | 0.000 | 6.081 eV |
| ▸ | S25 | Au | 0.001 | 6.111 eV |
| ▸ | S26 | Bg | 0.000 | 6.129 eV |
| ▸ | S27 | Bg | 0.000 | 6.177 eV |
| ▸ | S28 | Bu | 2.025 | 6.209 eV |
| ▸ | S29 | Bg | 0.000 | 6.238 eV |
| ▸ | S30 | Bu | 0.236 | 6.254 eV |
| ▸ | S31 | Ag | 0.000 | 6.254 eV |
| ▸ | S32 | Au | 0.000 | 6.309 eV |
| ▸ | S33 | Bu | 0.012 | 6.341 eV |
| ▸ | S34 | Ag | 0.000 | 6.351 eV |
| ▸ | S35 | Bg | 0.000 | 6.398 eV |
| ▸ | S36 | Bu | 0.396 | 6.472 eV |
| ▸ | S37 | Ag | 0.000 | 6.504 eV |
| ▸ | S38 | Bu | 0.274 | 6.726 eV |
| ▸ | S39 | Au | 0.000 | 6.732 eV |
| ▸ | S40 | Ag | 0.000 | 6.741 eV |
| ▸ | S41 | Ag | 0.000 | 6.750 eV |
| ▸ | S42 | Au | 0.001 | 6.773 eV |
| ▸ | S43 | Bu | 0.159 | 6.791 eV |
| ▸ | S44 | Bg | 0.000 | 6.808 eV |
| ▸ | S45 | Au | 0.000 | 6.865 eV |
| ▸ | S46 | Bu | 0.695 | 6.896 eV |
| ▸ | S47 | Ag | 0.000 | 6.927 eV |
| ▸ | S48 | Ag | 0.000 | 6.964 eV |
| ▸ | S49 | Au | 0.000 | 7.027 eV |
| ▸ | S50 | Ag | 0.000 | 7.036 eV |
| ▸ | S51 | Bu | 0.078 | 7.060 eV |
| ▸ | S52 | Bu | 0.039 | 7.071 eV |
| ▸ | S53 | Bg | 0.000 | 7.073 eV |
| ▸ | S54 | Ag | 0.000 | 7.091 eV |
| ▸ | S55 | Bu | 0.005 | 7.112 eV |
| ▸ | S56 | Ag | 0.000 | 7.127 eV |
| ▸ | S57 | Ag | 0.000 | 7.151 eV |
| ▸ | S58 | Bu | 0.503 | 7.178 eV |
| ▸ | S59 | Ag | 0.000 | 7.283 eV |
| ▸ | S60 | Bu | 0.010 | 7.308 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35570.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:34:44
Added 2026-09-14 09:04:34
Legacy ID None
System
Full Name 9,18-Dihydrobenzo[rst]phenanthro[10,1,2-cde]pentaphene
Short Name isoviolanthrene
PubChem CID 138237
Formula C34H20
Mass 428.5 u
Point Group C2h
Orientation xy
Aliases
Dinaphtho[1,3-cd:1',2',3'-lm]perylene, 9,18-dihydro-
Isoviolanthren
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-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 |
|---|---|---|---|---|---|---|---|
| 2052 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix