TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.095 | 3.265 eV |
| ▸ | S2 | A' | 0.002 | 3.698 eV |
| ▸ | S3 | A' | 0.231 | 4.474 eV |
| ▸ | S4 | A' | 0.407 | 4.618 eV |
| ▸ | S5 | A' | 0.721 | 4.770 eV |
| ▸ | S6 | A' | 1.504 | 4.827 eV |
| ▸ | S7 | A' | 0.099 | 5.296 eV |
| ▸ | S8 | A' | 0.237 | 5.387 eV |
| ▸ | S9 | A' | 0.884 | 5.565 eV |
| ▸ | S10 | A' | 0.010 | 5.641 eV |
| ▸ | S11 | A' | 0.012 | 5.736 eV |
| ▸ | S12 | A' | 0.301 | 5.898 eV |
| ▸ | S13 | A' | 0.195 | 6.015 eV |
| ▸ | S14 | A' | 0.164 | 6.232 eV |
| ▸ | S15 | A" | 0.000 | 6.282 eV |
| ▸ | S16 | A' | 0.087 | 6.372 eV |
| ▸ | S17 | A" | 0.000 | 6.375 eV |
| ▸ | S18 | A' | 0.139 | 6.509 eV |
| ▸ | S19 | A" | 0.000 | 6.576 eV |
| ▸ | S20 | A' | 0.011 | 6.624 eV |
| ▸ | S21 | A" | 0.000 | 6.626 eV |
| ▸ | S22 | A' | 0.024 | 6.665 eV |
| ▸ | S23 | A" | 0.000 | 6.726 eV |
| ▸ | S24 | A' | 0.532 | 6.759 eV |
| ▸ | S25 | A" | 0.000 | 6.775 eV |
| ▸ | S26 | A' | 0.001 | 6.851 eV |
| ▸ | S27 | A" | 0.000 | 6.950 eV |
| ▸ | S28 | A' | 0.020 | 7.026 eV |
| ▸ | S29 | A' | 0.014 | 7.103 eV |
| ▸ | S30 | A" | 0.001 | 7.150 eV |
| ▸ | S31 | A' | 0.000 | 7.178 eV |
| ▸ | S32 | A" | 0.000 | 7.239 eV |
| ▸ | S33 | A' | 0.082 | 7.244 eV |
| ▸ | S34 | A" | 0.000 | 7.305 eV |
| ▸ | S35 | A' | 0.037 | 7.336 eV |
| ▸ | S36 | A" | 0.001 | 7.430 eV |
| ▸ | S37 | A" | 0.000 | 7.452 eV |
| ▸ | S38 | A" | 0.001 | 7.512 eV |
| ▸ | S39 | A' | 0.062 | 7.522 eV |
| ▸ | S40 | A" | 0.001 | 7.573 eV |
| ▸ | S41 | A' | 0.011 | 7.575 eV |
| ▸ | S42 | A' | 0.151 | 7.602 eV |
| ▸ | S43 | A" | 0.001 | 7.602 eV |
| ▸ | S44 | A' | 0.070 | 7.692 eV |
| ▸ | S45 | A" | 0.001 | 7.700 eV |
| ▸ | S46 | A' | 0.004 | 7.723 eV |
| ▸ | S47 | A" | 0.000 | 7.764 eV |
| ▸ | S48 | A' | 0.010 | 7.794 eV |
| ▸ | S49 | A" | 0.000 | 7.812 eV |
| ▸ | S50 | A" | 0.000 | 7.876 eV |
| ▸ | S51 | A' | 0.065 | 7.903 eV |
| ▸ | S52 | A" | 0.002 | 7.972 eV |
| ▸ | S53 | A' | 0.196 | 7.985 eV |
| ▸ | S54 | A" | 0.008 | 8.025 eV |
| ▸ | S55 | A" | 0.002 | 8.108 eV |
| ▸ | S56 | A" | 0.000 | 8.115 eV |
| ▸ | S57 | A" | 0.002 | 8.129 eV |
| ▸ | S58 | A" | 0.002 | 8.144 eV |
| ▸ | S59 | A' | 0.045 | 8.159 eV |
| ▸ | S60 | A' | 0.076 | 8.200 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23029.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:43:22
Added 2026-09-10 20:57:22
Legacy ID None
System
Full Name Benzo[a]tetracene
Short Name benzo[a]naphthacene
PubChem CID 67470
Formula C22H14
Mass 278.4 u
Point Group Cs
Orientation xy
Aliases
BENZO(A)TETRACENE
dibenz[a,i]anthracene
ISOPENTAPHENE
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 |
|---|---|---|---|---|---|---|---|
| 1573 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix