TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.002 | 3.929 eV |
| ▸ | S2 | B1 | 0.003 | 4.038 eV |
| ▸ | S3 | A1 | 0.059 | 4.297 eV |
| ▸ | S4 | B1 | 0.061 | 4.478 eV |
| ▸ | S5 | A1 | 0.788 | 4.642 eV |
| ▸ | S6 | B1 | 0.036 | 4.660 eV |
| ▸ | S7 | A1 | 0.523 | 4.861 eV |
| ▸ | S8 | B1 | 0.145 | 5.057 eV |
| ▸ | S9 | A1 | 0.859 | 5.169 eV |
| ▸ | S10 | B1 | 0.416 | 5.195 eV |
| ▸ | S11 | A1 | 0.046 | 5.405 eV |
| ▸ | S12 | B1 | 0.053 | 5.511 eV |
| ▸ | S13 | B1 | 0.003 | 5.550 eV |
| ▸ | S14 | B1 | 0.129 | 5.629 eV |
| ▸ | S15 | B1 | 0.085 | 5.716 eV |
| ▸ | S16 | A1 | 1.658 | 5.785 eV |
| ▸ | S17 | A1 | 0.416 | 5.861 eV |
| ▸ | S18 | B1 | 0.021 | 5.976 eV |
| ▸ | S19 | A1 | 0.185 | 5.984 eV |
| ▸ | S20 | A1 | 0.001 | 6.100 eV |
| ▸ | S21 | B1 | 0.081 | 6.173 eV |
| ▸ | S22 | B1 | 0.021 | 6.272 eV |
| ▸ | S23 | A1 | 0.503 | 6.384 eV |
| ▸ | S24 | B1 | 0.139 | 6.492 eV |
| ▸ | S25 | A1 | 0.012 | 6.553 eV |
| ▸ | S26 | B2 | 0.000 | 6.643 eV |
| ▸ | S27 | A1 | 0.001 | 6.671 eV |
| ▸ | S28 | B1 | 0.061 | 6.704 eV |
| ▸ | S29 | B1 | 0.003 | 6.765 eV |
| ▸ | S30 | A2 | 0.000 | 6.857 eV |
| ▸ | S31 | B2 | 0.000 | 6.865 eV |
| ▸ | S32 | A2 | 0.000 | 6.885 eV |
| ▸ | S33 | A2 | 0.000 | 6.897 eV |
| ▸ | S34 | A1 | 0.010 | 6.941 eV |
| ▸ | S35 | B2 | 0.001 | 7.033 eV |
| ▸ | S36 | B1 | 0.020 | 7.036 eV |
| ▸ | S37 | A1 | 0.012 | 7.039 eV |
| ▸ | S38 | A1 | 0.001 | 7.084 eV |
| ▸ | S39 | B1 | 0.273 | 7.100 eV |
| ▸ | S40 | A2 | 0.000 | 7.117 eV |
| ▸ | S41 | B1 | 0.001 | 7.157 eV |
| ▸ | S42 | A1 | 0.010 | 7.160 eV |
| ▸ | S43 | B2 | 0.001 | 7.166 eV |
| ▸ | S44 | B2 | 0.001 | 7.217 eV |
| ▸ | S45 | A1 | 0.048 | 7.243 eV |
| ▸ | S46 | B2 | 0.000 | 7.249 eV |
| ▸ | S47 | B1 | 0.074 | 7.261 eV |
| ▸ | S48 | A2 | 0.000 | 7.262 eV |
| ▸ | S49 | B1 | 0.051 | 7.304 eV |
| ▸ | S50 | A1 | 0.023 | 7.358 eV |
| ▸ | S51 | B1 | 0.670 | 7.380 eV |
| ▸ | S52 | A2 | 0.000 | 7.426 eV |
| ▸ | S53 | A1 | 0.000 | 7.438 eV |
| ▸ | S54 | B2 | 0.008 | 7.447 eV |
| ▸ | S55 | A2 | 0.000 | 7.465 eV |
| ▸ | S56 | B1 | 0.056 | 7.485 eV |
| ▸ | S57 | A2 | 0.000 | 7.521 eV |
| ▸ | S58 | A2 | 0.000 | 7.555 eV |
| ▸ | S59 | B2 | 0.006 | 7.564 eV |
| ▸ | S60 | A2 | 0.000 | 7.569 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29284.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:00:44
Added 2026-09-14 08:56:43
Legacy ID None
System
Full Name Dibenzo[fg,st]pentacene
Short Name dibenzo[fg,st]pentacene
PubChem CID 9124
Formula C28H16
Mass 352.4 u
Point Group C2v
Orientation zx
Aliases heptacyclo[14.10.2.0^{2,11}.0^{4,9}.0^{12,28}.0^{17,22}.0^{23,27}]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2035 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix