TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.209 | 2.907 eV |
| ▸ | S2 | Bu | 0.049 | 3.295 eV |
| ▸ | S3 | Ag | 0.000 | 3.900 eV |
| ▸ | S4 | Ag | 0.000 | 4.030 eV |
| ▸ | S5 | Bu | 0.002 | 4.039 eV |
| ▸ | S6 | Ag | 0.000 | 4.149 eV |
| ▸ | S7 | Bu | 1.825 | 4.345 eV |
| ▸ | S8 | Bu | 0.007 | 4.648 eV |
| ▸ | S9 | Ag | 0.000 | 4.674 eV |
| ▸ | S10 | Bu | 0.042 | 4.818 eV |
| ▸ | S11 | Bu | 0.444 | 4.884 eV |
| ▸ | S12 | Ag | 0.000 | 4.887 eV |
| ▸ | S13 | Bu | 1.654 | 5.019 eV |
| ▸ | S14 | Bu | 0.316 | 5.108 eV |
| ▸ | S15 | Ag | 0.000 | 5.186 eV |
| ▸ | S16 | Ag | 0.000 | 5.309 eV |
| ▸ | S17 | Ag | 0.000 | 5.410 eV |
| ▸ | S18 | Bu | 0.007 | 5.432 eV |
| ▸ | S19 | Ag | 0.000 | 5.542 eV |
| ▸ | S20 | Bu | 0.802 | 5.571 eV |
| ▸ | S21 | Ag | 0.000 | 5.647 eV |
| ▸ | S22 | Ag | 0.000 | 5.747 eV |
| ▸ | S23 | Bu | 0.001 | 5.799 eV |
| ▸ | S24 | Ag | 0.000 | 5.891 eV |
| ▸ | S25 | Au | 0.000 | 5.933 eV |
| ▸ | S26 | Ag | 0.000 | 6.019 eV |
| ▸ | S27 | Bu | 0.058 | 6.033 eV |
| ▸ | S28 | Bu | 0.012 | 6.121 eV |
| ▸ | S29 | Ag | 0.000 | 6.127 eV |
| ▸ | S30 | Bu | 0.085 | 6.220 eV |
| ▸ | S31 | Bg | 0.000 | 6.282 eV |
| ▸ | S32 | Ag | 0.000 | 6.307 eV |
| ▸ | S33 | Au | 0.003 | 6.352 eV |
| ▸ | S34 | Bu | 0.028 | 6.391 eV |
| ▸ | S35 | Au | 0.000 | 6.402 eV |
| ▸ | S36 | Ag | 0.000 | 6.455 eV |
| ▸ | S37 | Bg | 0.000 | 6.469 eV |
| ▸ | S38 | Ag | 0.000 | 6.506 eV |
| ▸ | S39 | Bu | 0.055 | 6.507 eV |
| ▸ | S40 | Bu | 0.306 | 6.543 eV |
| ▸ | S41 | Au | 0.002 | 6.568 eV |
| ▸ | S42 | Bu | 1.649 | 6.580 eV |
| ▸ | S43 | Ag | 0.000 | 6.600 eV |
| ▸ | S44 | Bg | 0.000 | 6.610 eV |
| ▸ | S45 | Bu | 0.066 | 6.623 eV |
| ▸ | S46 | Ag | 0.000 | 6.655 eV |
| ▸ | S47 | Bu | 0.060 | 6.714 eV |
| ▸ | S48 | Bg | 0.000 | 6.754 eV |
| ▸ | S49 | Bu | 0.270 | 6.810 eV |
| ▸ | S50 | Bg | 0.000 | 6.812 eV |
| ▸ | S51 | Ag | 0.000 | 6.826 eV |
| ▸ | S52 | Ag | 0.000 | 6.890 eV |
| ▸ | S53 | Au | 0.000 | 6.909 eV |
| ▸ | S54 | Bu | 0.160 | 6.967 eV |
| ▸ | S55 | Au | 0.000 | 6.979 eV |
| ▸ | S56 | Bu | 0.167 | 7.018 eV |
| ▸ | S57 | Au | 0.000 | 7.038 eV |
| ▸ | S58 | Au | 0.000 | 7.085 eV |
| ▸ | S59 | Ag | 0.000 | 7.112 eV |
| ▸ | S60 | Bu | 0.219 | 7.120 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35538.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:29:47
Added 2026-09-14 07:30:37
Legacy ID None
System
Full Name Dinaphtho[1,2,3-cd:1',2',3'-lm]perylene
Short Name CID135997
PubChem CID 135997
Formula C34H18
Mass 426.5 u
Point Group C2h
Orientation xy
Aliases
Benzo[rst]phenanthro[10,1,2-cde]pentaphene
Dinaphtho(1,2,3-cd:1',2',3'-lm)perylene
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-1,3(16),4,6,8,10,12,14,17(31),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 |
|---|---|---|---|---|---|---|---|
| 1856 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix