TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.009 | 2.681 eV |
| ▸ | S2 | A1 | 0.145 | 2.891 eV |
| ▸ | S3 | B2 | 0.201 | 3.698 eV |
| ▸ | S4 | B2 | 0.102 | 4.576 eV |
| ▸ | S5 | B2 | 0.024 | 4.887 eV |
| ▸ | S6 | A1 | 0.004 | 4.905 eV |
| ▸ | S7 | A1 | 0.014 | 4.938 eV |
| ▸ | S8 | B2 | 2.205 | 5.236 eV |
| ▸ | S9 | A1 | 0.000 | 5.251 eV |
| ▸ | S10 | B1 | 0.000 | 5.692 eV |
| ▸ | S11 | A1 | 0.071 | 5.715 eV |
| ▸ | S12 | B2 | 1.414 | 5.764 eV |
| ▸ | S13 | A2 | 0.000 | 5.792 eV |
| ▸ | S14 | A1 | 0.008 | 5.865 eV |
| ▸ | S15 | A1 | 0.000 | 6.125 eV |
| ▸ | S16 | B1 | 0.000 | 6.197 eV |
| ▸ | S17 | B2 | 0.182 | 6.269 eV |
| ▸ | S18 | A1 | 0.180 | 6.353 eV |
| ▸ | S19 | B2 | 0.101 | 6.399 eV |
| ▸ | S20 | A1 | 0.006 | 6.682 eV |
| ▸ | S21 | A2 | 0.000 | 6.709 eV |
| ▸ | S22 | B1 | 0.000 | 6.753 eV |
| ▸ | S23 | B2 | 0.029 | 6.848 eV |
| ▸ | S24 | A2 | 0.000 | 6.885 eV |
| ▸ | S25 | A2 | 0.000 | 6.897 eV |
| ▸ | S26 | B2 | 0.321 | 6.916 eV |
| ▸ | S27 | A1 | 0.044 | 7.024 eV |
| ▸ | S28 | B1 | 0.001 | 7.050 eV |
| ▸ | S29 | A2 | 0.000 | 7.067 eV |
| ▸ | S30 | B2 | 0.009 | 7.135 eV |
| ▸ | S31 | B1 | 0.000 | 7.164 eV |
| ▸ | S32 | A1 | 0.023 | 7.188 eV |
| ▸ | S33 | B2 | 0.008 | 7.292 eV |
| ▸ | S34 | B1 | 0.004 | 7.315 eV |
| ▸ | S35 | A2 | 0.000 | 7.415 eV |
| ▸ | S36 | A1 | 0.675 | 7.508 eV |
| ▸ | S37 | A2 | 0.000 | 7.553 eV |
| ▸ | S38 | B2 | 0.033 | 7.624 eV |
| ▸ | S39 | B1 | 0.003 | 7.627 eV |
| ▸ | S40 | A1 | 0.001 | 7.691 eV |
| ▸ | S41 | B1 | 0.002 | 7.733 eV |
| ▸ | S42 | A2 | 0.000 | 7.735 eV |
| ▸ | S43 | B1 | 0.000 | 7.782 eV |
| ▸ | S44 | A2 | 0.000 | 7.798 eV |
| ▸ | S45 | B2 | 0.000 | 7.849 eV |
| ▸ | S46 | A2 | 0.000 | 7.878 eV |
| ▸ | S47 | A2 | 0.000 | 7.889 eV |
| ▸ | S48 | A1 | 0.011 | 7.925 eV |
| ▸ | S49 | B1 | 0.000 | 7.935 eV |
| ▸ | S50 | B1 | 0.005 | 7.987 eV |
| ▸ | S51 | B2 | 0.004 | 8.006 eV |
| ▸ | S52 | A2 | 0.000 | 8.077 eV |
| ▸ | S53 | B1 | 0.007 | 8.097 eV |
| ▸ | S54 | B2 | 0.088 | 8.129 eV |
| ▸ | S55 | B1 | 0.007 | 8.129 eV |
| ▸ | S56 | A2 | 0.000 | 8.134 eV |
| ▸ | S57 | B1 | 0.001 | 8.176 eV |
| ▸ | S58 | B1 | 0.003 | 8.184 eV |
| ▸ | S59 | B2 | 0.082 | 8.190 eV |
| ▸ | S60 | A1 | 0.175 | 8.230 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:20:52
Added 2026-09-10 21:10:37
Legacy ID None
System
Full Name Benz[d]aceanthrylene
Short Name cyclopenta(fg)naphthacene
PubChem CID 155608
Formula C20H12
Mass 252.3 u
Point Group C2v
Orientation yz
Aliases
Cyclopenta[fg]naphthacene
Cyclopenta[fg]tetracene
pentacyclo[10.7.1.0^{3,8}.0^{9,20}.0^{13,18}]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1633 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix