TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.090 | 3.169 eV |
| ▸ | S2 | A1 | 0.047 | 3.744 eV |
| ▸ | S3 | B1 | 0.007 | 4.529 eV |
| ▸ | S4 | B1 | 0.001 | 4.721 eV |
| ▸ | S5 | A1 | 2.908 | 5.051 eV |
| ▸ | S6 | A1 | 1.345 | 5.288 eV |
| ▸ | S7 | B1 | 0.002 | 5.478 eV |
| ▸ | S8 | B1 | 0.000 | 5.559 eV |
| ▸ | S9 | B1 | 0.002 | 5.682 eV |
| ▸ | S10 | B1 | 0.176 | 5.924 eV |
| ▸ | S11 | A1 | 0.312 | 6.013 eV |
| ▸ | S12 | B2 | 0.002 | 6.065 eV |
| ▸ | S13 | A2 | 0.000 | 6.166 eV |
| ▸ | S14 | A1 | 0.012 | 6.338 eV |
| ▸ | S15 | B2 | 0.000 | 6.353 eV |
| ▸ | S16 | A2 | 0.000 | 6.468 eV |
| ▸ | S17 | B2 | 0.008 | 6.517 eV |
| ▸ | S18 | A2 | 0.000 | 6.569 eV |
| ▸ | S19 | B1 | 0.001 | 6.603 eV |
| ▸ | S20 | A2 | 0.000 | 6.698 eV |
| ▸ | S21 | A1 | 0.016 | 6.699 eV |
| ▸ | S22 | A1 | 0.001 | 6.743 eV |
| ▸ | S23 | B1 | 0.284 | 6.831 eV |
| ▸ | S24 | B2 | 0.000 | 6.889 eV |
| ▸ | S25 | A2 | 0.000 | 6.919 eV |
| ▸ | S26 | A1 | 0.000 | 6.955 eV |
| ▸ | S27 | B2 | 0.021 | 7.053 eV |
| ▸ | S28 | B1 | 0.070 | 7.154 eV |
| ▸ | S29 | B2 | 0.001 | 7.244 eV |
| ▸ | S30 | A1 | 0.000 | 7.335 eV |
| ▸ | S31 | A2 | 0.000 | 7.343 eV |
| ▸ | S32 | B1 | 0.035 | 7.369 eV |
| ▸ | S33 | B2 | 0.012 | 7.383 eV |
| ▸ | S34 | A2 | 0.000 | 7.490 eV |
| ▸ | S35 | B1 | 0.021 | 7.508 eV |
| ▸ | S36 | B2 | 0.002 | 7.516 eV |
| ▸ | S37 | A2 | 0.000 | 7.559 eV |
| ▸ | S38 | A2 | 0.000 | 7.597 eV |
| ▸ | S39 | A1 | 0.033 | 7.698 eV |
| ▸ | S40 | B2 | 0.009 | 7.765 eV |
| ▸ | S41 | A1 | 0.014 | 7.789 eV |
| ▸ | S42 | A2 | 0.000 | 7.841 eV |
| ▸ | S43 | B1 | 0.008 | 7.878 eV |
| ▸ | S44 | B1 | 0.075 | 7.909 eV |
| ▸ | S45 | A2 | 0.000 | 7.913 eV |
| ▸ | S46 | B1 | 0.043 | 7.957 eV |
| ▸ | S47 | B2 | 0.010 | 7.979 eV |
| ▸ | S48 | B2 | 0.000 | 8.019 eV |
| ▸ | S49 | B2 | 0.004 | 8.030 eV |
| ▸ | S50 | A1 | 0.006 | 8.037 eV |
| ▸ | S51 | A2 | 0.000 | 8.049 eV |
| ▸ | S52 | B2 | 0.001 | 8.075 eV |
| ▸ | S53 | A2 | 0.000 | 8.135 eV |
| ▸ | S54 | A2 | 0.000 | 8.164 eV |
| ▸ | S55 | A2 | 0.000 | 8.180 eV |
| ▸ | S56 | A1 | 0.000 | 8.207 eV |
| ▸ | S57 | B2 | 0.004 | 8.272 eV |
| ▸ | S58 | A2 | 0.000 | 8.286 eV |
| ▸ | S59 | B2 | 0.000 | 8.296 eV |
| ▸ | S60 | A1 | 0.052 | 8.331 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25081.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:04:25
Added 2026-09-10 19:47:48
Legacy ID None
System
Full Name 2,3-Dimethoxytetracene
Short Name 2,3-dimethoxytetracene
PubChem CID 91567964
Formula C20H16O2
Mass 288.3 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1255 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix