TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.030 | 4.023 eV |
| ▸ | S2 | A' | 0.345 | 4.174 eV |
| ▸ | S3 | A' | 0.001 | 4.701 eV |
| ▸ | S4 | A' | 0.042 | 5.237 eV |
| ▸ | S5 | A' | 0.499 | 5.339 eV |
| ▸ | S6 | A' | 0.025 | 5.587 eV |
| ▸ | S7 | A' | 0.041 | 5.804 eV |
| ▸ | S8 | A' | 0.937 | 5.936 eV |
| ▸ | S9 | A' | 0.320 | 6.011 eV |
| ▸ | S10 | A' | 0.019 | 6.243 eV |
| ▸ | S11 | A" | 0.001 | 6.482 eV |
| ▸ | S12 | A' | 0.004 | 6.580 eV |
| ▸ | S13 | A" | 0.000 | 6.678 eV |
| ▸ | S14 | A" | 0.000 | 6.746 eV |
| ▸ | S15 | A' | 0.023 | 6.805 eV |
| ▸ | S16 | A" | 0.000 | 6.892 eV |
| ▸ | S17 | A" | 0.000 | 6.908 eV |
| ▸ | S18 | A' | 0.009 | 6.967 eV |
| ▸ | S19 | A' | 1.141 | 7.112 eV |
| ▸ | S20 | A' | 0.407 | 7.142 eV |
| ▸ | S21 | A" | 0.000 | 7.195 eV |
| ▸ | S22 | A" | 0.000 | 7.255 eV |
| ▸ | S23 | A" | 0.000 | 7.330 eV |
| ▸ | S24 | A' | 0.054 | 7.407 eV |
| ▸ | S25 | A" | 0.001 | 7.542 eV |
| ▸ | S26 | A' | 0.004 | 7.554 eV |
| ▸ | S27 | A" | 0.001 | 7.560 eV |
| ▸ | S28 | A' | 1.162 | 7.668 eV |
| ▸ | S29 | A" | 0.003 | 7.668 eV |
| ▸ | S30 | A" | 0.006 | 7.745 eV |
| ▸ | S31 | A" | 0.001 | 7.774 eV |
| ▸ | S32 | A' | 0.357 | 7.808 eV |
| ▸ | S33 | A" | 0.000 | 7.837 eV |
| ▸ | S34 | A" | 0.002 | 7.883 eV |
| ▸ | S35 | A" | 0.000 | 7.930 eV |
| ▸ | S36 | A" | 0.000 | 7.941 eV |
| ▸ | S37 | A" | 0.000 | 7.949 eV |
| ▸ | S38 | A' | 0.022 | 7.964 eV |
| ▸ | S39 | A" | 0.001 | 8.031 eV |
| ▸ | S40 | A' | 0.002 | 8.075 eV |
| ▸ | S41 | A' | 0.018 | 8.114 eV |
| ▸ | S42 | A' | 0.088 | 8.167 eV |
| ▸ | S43 | A" | 0.004 | 8.202 eV |
| ▸ | S44 | A" | 0.002 | 8.306 eV |
| ▸ | S45 | A' | 0.062 | 8.327 eV |
| ▸ | S46 | A" | 0.002 | 8.355 eV |
| ▸ | S47 | A" | 0.000 | 8.381 eV |
| ▸ | S48 | A" | 0.000 | 8.398 eV |
| ▸ | S49 | A" | 0.001 | 8.447 eV |
| ▸ | S50 | A" | 0.000 | 8.483 eV |
| ▸ | S51 | A' | 0.151 | 8.502 eV |
| ▸ | S52 | A" | 0.001 | 8.523 eV |
| ▸ | S53 | A" | 0.002 | 8.575 eV |
| ▸ | S54 | A" | 0.000 | 8.604 eV |
| ▸ | S55 | A' | 0.186 | 8.678 eV |
| ▸ | S56 | A" | 0.006 | 8.759 eV |
| ▸ | S57 | A" | 0.000 | 8.774 eV |
| ▸ | S58 | A' | 0.103 | 8.790 eV |
| ▸ | S59 | A" | 0.000 | 8.801 eV |
| ▸ | S60 | A" | 0.000 | 8.814 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18849.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:18:10
Added 2026-09-10 20:01:27
Legacy ID None
System
Full Name 3,4-Dihydrocyclopenta[cd]pyrene
Short Name 3,4-dihydrocyclopenta(cd)pyrene
PubChem CID 615099
Formula C18H12
Mass 228.3 u
Point Group Cs
Orientation xy
Aliases
CYCLOPENTA(cd)PYRENE, 3,4-DIHYDRO-
pentacyclo[12.3.1.0^{4,17}.0^{7,16}.0^{10,15}]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaene
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 |
|---|---|---|---|---|---|---|---|
| 1330 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix