TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.046 | 3.214 eV |
| ▸ | S2 | A' | 0.027 | 3.926 eV |
| ▸ | S3 | A' | 0.335 | 4.054 eV |
| ▸ | S4 | A' | 0.050 | 4.899 eV |
| ▸ | S5 | A' | 0.021 | 5.012 eV |
| ▸ | S6 | A' | 0.223 | 5.046 eV |
| ▸ | S7 | A' | 0.149 | 5.345 eV |
| ▸ | S8 | A' | 0.258 | 5.732 eV |
| ▸ | S9 | A' | 0.001 | 5.901 eV |
| ▸ | S10 | A" | 0.000 | 5.943 eV |
| ▸ | S11 | A' | 0.394 | 6.066 eV |
| ▸ | S12 | A' | 0.395 | 6.206 eV |
| ▸ | S13 | A" | 0.000 | 6.301 eV |
| ▸ | S14 | A' | 0.069 | 6.334 eV |
| ▸ | S15 | A' | 0.037 | 6.494 eV |
| ▸ | S16 | A' | 0.586 | 6.692 eV |
| ▸ | S17 | A' | 0.309 | 6.727 eV |
| ▸ | S18 | A' | 0.083 | 6.792 eV |
| ▸ | S19 | A' | 1.080 | 6.907 eV |
| ▸ | S20 | A" | 0.000 | 6.958 eV |
| ▸ | S21 | A" | 0.000 | 6.991 eV |
| ▸ | S22 | A' | 0.283 | 7.154 eV |
| ▸ | S23 | A' | 0.257 | 7.238 eV |
| ▸ | S24 | A" | 0.001 | 7.259 eV |
| ▸ | S25 | A" | 0.000 | 7.287 eV |
| ▸ | S26 | A" | 0.000 | 7.426 eV |
| ▸ | S27 | A" | 0.003 | 7.445 eV |
| ▸ | S28 | A" | 0.001 | 7.521 eV |
| ▸ | S29 | A" | 0.000 | 7.561 eV |
| ▸ | S30 | A' | 0.457 | 7.610 eV |
| ▸ | S31 | A' | 0.566 | 7.675 eV |
| ▸ | S32 | A" | 0.001 | 7.706 eV |
| ▸ | S33 | A" | 0.002 | 7.734 eV |
| ▸ | S34 | A" | 0.002 | 7.783 eV |
| ▸ | S35 | A" | 0.000 | 7.822 eV |
| ▸ | S36 | A' | 0.007 | 7.840 eV |
| ▸ | S37 | A" | 0.002 | 7.880 eV |
| ▸ | S38 | A' | 0.002 | 7.895 eV |
| ▸ | S39 | A" | 0.000 | 7.898 eV |
| ▸ | S40 | A" | 0.006 | 7.935 eV |
| ▸ | S41 | A' | 0.255 | 7.957 eV |
| ▸ | S42 | A" | 0.000 | 7.992 eV |
| ▸ | S43 | A" | 0.000 | 8.062 eV |
| ▸ | S44 | A" | 0.000 | 8.182 eV |
| ▸ | S45 | A' | 0.090 | 8.184 eV |
| ▸ | S46 | A" | 0.001 | 8.241 eV |
| ▸ | S47 | A" | 0.000 | 8.276 eV |
| ▸ | S48 | A' | 0.148 | 8.293 eV |
| ▸ | S49 | A" | 0.001 | 8.326 eV |
| ▸ | S50 | A' | 0.124 | 8.327 eV |
| ▸ | S51 | A" | 0.004 | 8.344 eV |
| ▸ | S52 | A" | 0.000 | 8.385 eV |
| ▸ | S53 | A" | 0.000 | 8.417 eV |
| ▸ | S54 | A" | 0.005 | 8.444 eV |
| ▸ | S55 | A' | 0.230 | 8.479 eV |
| ▸ | S56 | A" | 0.008 | 8.525 eV |
| ▸ | S57 | A" | 0.000 | 8.557 eV |
| ▸ | S58 | A' | 0.085 | 8.580 eV |
| ▸ | S59 | A" | 0.002 | 8.601 eV |
| ▸ | S60 | A' | 0.031 | 8.667 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18816.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:13:14
Added 2026-09-10 21:10:10
Legacy ID None
System
Full Name Cyclopenta[cd]pyrene
Short Name cyclopenta(cd)pyrene
PubChem CID 33743
Formula C18H10
Mass 226.3 u
Point Group Cs
Orientation xy
Aliases
Acepyrene
Acepyrylene
pentacyclo[12.3.1.0^{4,17}.0^{7,16}.0^{10,15}]octadeca-1(18),2,4(17),5,7(16),8,10(15),11,13-nonaene
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 |
|---|---|---|---|---|---|---|---|
| 1630 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix