TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.128 | 2.872 eV |
| ▸ | S2 | — | 0.034 | 2.885 eV |
| ▸ | S3 | — | 0.005 | 3.632 eV |
| ▸ | S4 | — | 0.095 | 3.827 eV |
| ▸ | S5 | — | 0.001 | 4.132 eV |
| ▸ | S6 | — | 0.031 | 4.478 eV |
| ▸ | S7 | — | 0.313 | 4.735 eV |
| ▸ | S8 | — | 0.627 | 4.751 eV |
| ▸ | S9 | — | 0.101 | 4.793 eV |
| ▸ | S10 | — | 0.839 | 5.199 eV |
| ▸ | S11 | — | 1.441 | 5.398 eV |
| ▸ | S12 | — | 0.053 | 5.488 eV |
| ▸ | S13 | — | 0.800 | 5.619 eV |
| ▸ | S14 | — | 0.083 | 5.675 eV |
| ▸ | S15 | — | 0.001 | 5.723 eV |
| ▸ | S16 | — | 0.007 | 5.754 eV |
| ▸ | S17 | — | 0.177 | 6.148 eV |
| ▸ | S18 | — | 0.003 | 6.184 eV |
| ▸ | S19 | — | 0.007 | 6.213 eV |
| ▸ | S20 | — | 0.115 | 6.239 eV |
| ▸ | S21 | — | 0.004 | 6.266 eV |
| ▸ | S22 | — | 0.001 | 6.359 eV |
| ▸ | S23 | — | 0.001 | 6.383 eV |
| ▸ | S24 | — | 0.003 | 6.450 eV |
| ▸ | S25 | — | 0.028 | 6.523 eV |
| ▸ | S26 | — | 0.017 | 6.555 eV |
| ▸ | S27 | — | 0.027 | 6.649 eV |
| ▸ | S28 | — | 0.012 | 6.671 eV |
| ▸ | S29 | — | 0.004 | 6.687 eV |
| ▸ | S30 | — | 0.001 | 6.757 eV |
| ▸ | S31 | — | 0.001 | 6.917 eV |
| ▸ | S32 | — | 0.002 | 6.939 eV |
| ▸ | S33 | — | 0.013 | 6.960 eV |
| ▸ | S34 | — | 0.000 | 7.030 eV |
| ▸ | S35 | — | 0.027 | 7.046 eV |
| ▸ | S36 | — | 0.015 | 7.100 eV |
| ▸ | S37 | — | 0.315 | 7.118 eV |
| ▸ | S38 | — | 0.006 | 7.190 eV |
| ▸ | S39 | — | 0.002 | 7.204 eV |
| ▸ | S40 | — | 0.135 | 7.324 eV |
| ▸ | S41 | — | 0.006 | 7.383 eV |
| ▸ | S42 | — | 0.013 | 7.415 eV |
| ▸ | S43 | — | 0.001 | 7.435 eV |
| ▸ | S44 | — | 0.007 | 7.474 eV |
| ▸ | S45 | — | 0.004 | 7.497 eV |
| ▸ | S46 | — | 0.005 | 7.505 eV |
| ▸ | S47 | — | 0.003 | 7.535 eV |
| ▸ | S48 | — | 0.003 | 7.550 eV |
| ▸ | S49 | — | 0.012 | 7.582 eV |
| ▸ | S50 | — | 0.003 | 7.691 eV |
| ▸ | S51 | — | 0.007 | 7.753 eV |
| ▸ | S52 | — | 0.010 | 7.766 eV |
| ▸ | S53 | — | 0.026 | 7.782 eV |
| ▸ | S54 | — | 0.012 | 7.797 eV |
| ▸ | S55 | — | 0.008 | 7.824 eV |
| ▸ | S56 | — | 0.021 | 7.890 eV |
| ▸ | S57 | — | 0.014 | 7.931 eV |
| ▸ | S58 | — | 0.010 | 7.943 eV |
| ▸ | S59 | — | 0.006 | 7.954 eV |
| ▸ | S60 | — | 0.002 | 7.986 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27123.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:47:55
Added 2026-09-10 20:01:11
Legacy ID None
System
Full Name 3,4-Dihydrobenzo[a]tetracene-1,2-dione
Short Name 3,4-dihydrobenzo[a]tetracene-1,2-dione
PubChem CID 88072747
Formula C22H14O2
Mass 310.4 u
Point Group C1
Orientation xy
Aliases Dihydrobenzonaphthacene quinone
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 |
|---|---|---|---|---|---|---|---|
| 1329 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix