TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.112 | 3.123 eV |
| ▸ | S2 | A' | 0.002 | 3.780 eV |
| ▸ | S3 | A' | 0.004 | 4.510 eV |
| ▸ | S4 | A' | 0.008 | 4.651 eV |
| ▸ | S5 | A' | 3.885 | 5.271 eV |
| ▸ | S6 | A' | 0.581 | 5.286 eV |
| ▸ | S7 | A' | 0.046 | 5.493 eV |
| ▸ | S8 | A' | 0.010 | 5.597 eV |
| ▸ | S9 | A' | 0.013 | 5.666 eV |
| ▸ | S10 | A' | 0.090 | 6.133 eV |
| ▸ | S11 | A" | 0.000 | 6.217 eV |
| ▸ | S12 | A" | 0.000 | 6.291 eV |
| ▸ | S13 | A' | 0.009 | 6.372 eV |
| ▸ | S14 | A' | 0.001 | 6.509 eV |
| ▸ | S15 | A" | 0.000 | 6.524 eV |
| ▸ | S16 | A" | 0.000 | 6.532 eV |
| ▸ | S17 | A' | 0.000 | 6.564 eV |
| ▸ | S18 | A" | 0.000 | 6.572 eV |
| ▸ | S19 | A' | 0.001 | 6.618 eV |
| ▸ | S20 | A" | 0.000 | 6.632 eV |
| ▸ | S21 | A" | 0.000 | 6.816 eV |
| ▸ | S22 | A" | 0.001 | 6.902 eV |
| ▸ | S23 | A' | 0.408 | 6.938 eV |
| ▸ | S24 | A' | 0.002 | 6.979 eV |
| ▸ | S25 | A" | 0.000 | 7.239 eV |
| ▸ | S26 | A' | 0.001 | 7.268 eV |
| ▸ | S27 | A' | 0.009 | 7.285 eV |
| ▸ | S28 | A" | 0.000 | 7.298 eV |
| ▸ | S29 | A" | 0.000 | 7.369 eV |
| ▸ | S30 | A' | 0.006 | 7.424 eV |
| ▸ | S31 | A' | 0.091 | 7.480 eV |
| ▸ | S32 | A" | 0.000 | 7.542 eV |
| ▸ | S33 | A" | 0.000 | 7.634 eV |
| ▸ | S34 | A' | 0.001 | 7.695 eV |
| ▸ | S35 | A" | 0.000 | 7.760 eV |
| ▸ | S36 | A" | 0.000 | 7.811 eV |
| ▸ | S37 | A' | 0.000 | 7.834 eV |
| ▸ | S38 | A' | 0.004 | 7.900 eV |
| ▸ | S39 | A" | 0.010 | 7.972 eV |
| ▸ | S40 | A" | 0.000 | 7.993 eV |
| ▸ | S41 | A' | 0.015 | 8.030 eV |
| ▸ | S42 | A' | 0.008 | 8.064 eV |
| ▸ | S43 | A" | 0.008 | 8.066 eV |
| ▸ | S44 | A' | 0.004 | 8.094 eV |
| ▸ | S45 | A" | 0.002 | 8.115 eV |
| ▸ | S46 | A" | 0.008 | 8.120 eV |
| ▸ | S47 | A" | 0.001 | 8.144 eV |
| ▸ | S48 | A" | 0.001 | 8.178 eV |
| ▸ | S49 | A" | 0.000 | 8.195 eV |
| ▸ | S50 | A" | 0.000 | 8.243 eV |
| ▸ | S51 | A" | 0.000 | 8.271 eV |
| ▸ | S52 | A" | 0.001 | 8.333 eV |
| ▸ | S53 | A' | 0.097 | 8.340 eV |
| ▸ | S54 | A" | 0.000 | 8.390 eV |
| ▸ | S55 | A' | 0.174 | 8.394 eV |
| ▸ | S56 | A" | 0.001 | 8.410 eV |
| ▸ | S57 | A" | 0.000 | 8.432 eV |
| ▸ | S58 | A" | 0.000 | 8.455 eV |
| ▸ | S59 | A" | 0.000 | 8.476 eV |
| ▸ | S60 | A' | 0.075 | 8.479 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19918.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:31:51
Added 2026-09-10 19:43:20
Legacy ID None
System
Full Name 2-Methyltetracene
Short Name 2-methyltetracene
PubChem CID 15660752
Formula C19H14
Mass 242.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1235 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix