TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 4.400 eV |
| ▸ | S2 | A' | 0.002 | 4.648 eV |
| ▸ | S3 | A' | 0.009 | 4.830 eV |
| ▸ | S4 | A' | 0.024 | 4.898 eV |
| ▸ | S5 | A' | 1.277 | 5.487 eV |
| ▸ | S6 | A' | 1.082 | 5.517 eV |
| ▸ | S7 | A' | 0.089 | 5.685 eV |
| ▸ | S8 | A' | 0.096 | 5.739 eV |
| ▸ | S9 | A' | 0.001 | 5.961 eV |
| ▸ | S10 | A' | 0.008 | 6.475 eV |
| ▸ | S11 | A' | 0.036 | 6.489 eV |
| ▸ | S12 | A' | 0.006 | 6.510 eV |
| ▸ | S13 | A' | 0.008 | 6.786 eV |
| ▸ | S14 | A' | 0.128 | 6.849 eV |
| ▸ | S15 | A' | 0.201 | 6.907 eV |
| ▸ | S16 | A' | 0.366 | 7.106 eV |
| ▸ | S17 | A' | 0.119 | 7.130 eV |
| ▸ | S18 | A" | 0.000 | 7.156 eV |
| ▸ | S19 | A' | 0.262 | 7.192 eV |
| ▸ | S20 | A" | 0.001 | 7.207 eV |
| ▸ | S21 | A" | 0.001 | 7.243 eV |
| ▸ | S22 | A" | 0.000 | 7.258 eV |
| ▸ | S23 | A" | 0.004 | 7.284 eV |
| ▸ | S24 | A" | 0.000 | 7.359 eV |
| ▸ | S25 | A' | 0.027 | 7.361 eV |
| ▸ | S26 | A" | 0.000 | 7.369 eV |
| ▸ | S27 | A" | 0.001 | 7.382 eV |
| ▸ | S28 | A" | 0.001 | 7.417 eV |
| ▸ | S29 | A' | 0.377 | 7.424 eV |
| ▸ | S30 | A' | 0.451 | 7.455 eV |
| ▸ | S31 | A" | 0.001 | 7.456 eV |
| ▸ | S32 | A' | 0.089 | 7.489 eV |
| ▸ | S33 | A" | 0.000 | 7.519 eV |
| ▸ | S34 | A' | 0.032 | 7.555 eV |
| ▸ | S35 | A" | 0.010 | 7.558 eV |
| ▸ | S36 | A" | 0.003 | 7.756 eV |
| ▸ | S37 | A' | 0.465 | 7.831 eV |
| ▸ | S38 | A" | 0.000 | 7.867 eV |
| ▸ | S39 | A' | 0.315 | 7.942 eV |
| ▸ | S40 | A' | 0.363 | 7.954 eV |
| ▸ | S41 | A" | 0.001 | 8.003 eV |
| ▸ | S42 | A" | 0.000 | 8.057 eV |
| ▸ | S43 | A" | 0.001 | 8.060 eV |
| ▸ | S44 | A" | 0.000 | 8.079 eV |
| ▸ | S45 | A" | 0.001 | 8.109 eV |
| ▸ | S46 | A" | 0.000 | 8.176 eV |
| ▸ | S47 | A" | 0.000 | 8.199 eV |
| ▸ | S48 | A" | 0.000 | 8.325 eV |
| ▸ | S49 | A" | 0.000 | 8.334 eV |
| ▸ | S50 | A" | 0.000 | 8.375 eV |
| ▸ | S51 | A' | 0.000 | 8.402 eV |
| ▸ | S52 | A" | 0.000 | 8.478 eV |
| ▸ | S53 | A' | 0.012 | 8.485 eV |
| ▸ | S54 | A" | 0.000 | 8.515 eV |
| ▸ | S55 | A" | 0.000 | 8.541 eV |
| ▸ | S56 | A" | 0.000 | 8.589 eV |
| ▸ | S57 | A" | 0.000 | 8.615 eV |
| ▸ | S58 | A" | 0.000 | 8.701 eV |
| ▸ | S59 | A' | 0.008 | 8.761 eV |
| ▸ | S60 | A" | 0.001 | 8.818 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19918.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:30:06
Added 2026-09-10 19:43:32
Legacy ID None
System
Full Name 2-Methyltriphenylene
Short Name 2-methyltriphenylene
PubChem CID 618051
Formula C19H14
Mass 242.3 u
Point Group Cs
Orientation xy
Aliases Triphenylene, 2-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1236 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix