TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.165 | 2.869 eV |
| ▸ | S2 | — | 0.000 | 3.236 eV |
| ▸ | S3 | — | 0.000 | 3.563 eV |
| ▸ | S4 | — | 0.006 | 3.568 eV |
| ▸ | S5 | — | 0.066 | 3.961 eV |
| ▸ | S6 | — | 0.000 | 3.972 eV |
| ▸ | S7 | — | 6.271 | 4.376 eV |
| ▸ | S8 | — | 0.052 | 4.488 eV |
| ▸ | S9 | — | 0.000 | 4.720 eV |
| ▸ | S10 | — | 0.076 | 4.723 eV |
| ▸ | S11 | — | 0.000 | 4.823 eV |
| ▸ | S12 | — | 0.060 | 4.840 eV |
| ▸ | S13 | — | 0.000 | 5.177 eV |
| ▸ | S14 | — | 0.000 | 5.223 eV |
| ▸ | S15 | — | 0.408 | 5.336 eV |
| ▸ | S16 | — | 0.031 | 5.442 eV |
| ▸ | S17 | — | 0.000 | 5.459 eV |
| ▸ | S18 | — | 0.000 | 5.557 eV |
| ▸ | S19 | — | 0.098 | 5.591 eV |
| ▸ | S20 | — | 0.000 | 5.620 eV |
| ▸ | S21 | — | 0.000 | 5.664 eV |
| ▸ | S22 | — | 0.280 | 5.675 eV |
| ▸ | S23 | — | 0.000 | 5.726 eV |
| ▸ | S24 | — | 0.813 | 5.933 eV |
| ▸ | S25 | — | 0.036 | 5.982 eV |
| ▸ | S26 | — | 0.000 | 6.000 eV |
| ▸ | S27 | — | 0.000 | 6.056 eV |
| ▸ | S28 | — | 0.000 | 6.172 eV |
| ▸ | S29 | — | 0.018 | 6.181 eV |
| ▸ | S30 | — | 0.004 | 6.234 eV |
| ▸ | S31 | — | 0.000 | 6.243 eV |
| ▸ | S32 | — | 0.000 | 6.250 eV |
| ▸ | S33 | — | 0.133 | 6.285 eV |
| ▸ | S34 | — | 0.000 | 6.323 eV |
| ▸ | S35 | — | 0.000 | 6.335 eV |
| ▸ | S36 | — | 0.000 | 6.422 eV |
| ▸ | S37 | — | 0.004 | 6.432 eV |
| ▸ | S38 | — | 0.239 | 6.448 eV |
| ▸ | S39 | — | 0.000 | 6.514 eV |
| ▸ | S40 | — | 0.000 | 6.518 eV |
| ▸ | S41 | — | 0.000 | 6.544 eV |
| ▸ | S42 | — | 0.000 | 6.563 eV |
| ▸ | S43 | — | 0.023 | 6.586 eV |
| ▸ | S44 | — | 0.000 | 6.613 eV |
| ▸ | S45 | — | 0.000 | 6.647 eV |
| ▸ | S46 | — | 0.001 | 6.665 eV |
| ▸ | S47 | — | 0.000 | 6.724 eV |
| ▸ | S48 | — | 0.000 | 6.750 eV |
| ▸ | S49 | — | 0.227 | 6.768 eV |
| ▸ | S50 | — | 0.000 | 6.777 eV |
| ▸ | S51 | — | 0.000 | 6.782 eV |
| ▸ | S52 | — | 0.000 | 6.827 eV |
| ▸ | S53 | — | 0.298 | 6.873 eV |
| ▸ | S54 | — | 0.000 | 6.921 eV |
| ▸ | S55 | — | 0.040 | 6.939 eV |
| ▸ | S56 | — | 0.000 | 6.998 eV |
| ▸ | S57 | — | 0.130 | 7.008 eV |
| ▸ | S58 | — | 0.001 | 7.020 eV |
| ▸ | S59 | — | 0.000 | 7.023 eV |
| ▸ | S60 | — | 0.000 | 7.086 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35569.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:00:00
Added 2026-09-14 09:20:06
Legacy ID None
System
Full Name Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{19,32}.0^{21,30}.0^{23,28}]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
Short Name tetracenotetracene
PubChem CID 12657600
Formula C34H20
Mass 428.5 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2081 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix