TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 4.368 eV |
| ▸ | S2 | — | 0.004 | 4.615 eV |
| ▸ | S3 | — | 0.009 | 4.870 eV |
| ▸ | S4 | — | 0.003 | 4.947 eV |
| ▸ | S5 | — | 1.101 | 5.423 eV |
| ▸ | S6 | — | 1.077 | 5.486 eV |
| ▸ | S7 | — | 0.073 | 5.626 eV |
| ▸ | S8 | — | 0.091 | 5.683 eV |
| ▸ | S9 | — | 0.018 | 5.997 eV |
| ▸ | S10 | — | 0.021 | 6.349 eV |
| ▸ | S11 | — | 0.015 | 6.406 eV |
| ▸ | S12 | — | 0.008 | 6.492 eV |
| ▸ | S13 | — | 0.031 | 6.724 eV |
| ▸ | S14 | — | 0.155 | 6.785 eV |
| ▸ | S15 | — | 0.076 | 6.843 eV |
| ▸ | S16 | — | 0.208 | 6.998 eV |
| ▸ | S17 | — | 0.186 | 7.032 eV |
| ▸ | S18 | — | 0.008 | 7.095 eV |
| ▸ | S19 | — | 0.033 | 7.147 eV |
| ▸ | S20 | — | 0.074 | 7.179 eV |
| ▸ | S21 | — | 0.128 | 7.242 eV |
| ▸ | S22 | — | 0.058 | 7.262 eV |
| ▸ | S23 | — | 0.164 | 7.311 eV |
| ▸ | S24 | — | 0.050 | 7.317 eV |
| ▸ | S25 | — | 0.077 | 7.320 eV |
| ▸ | S26 | — | 0.283 | 7.331 eV |
| ▸ | S27 | — | 0.151 | 7.372 eV |
| ▸ | S28 | — | 0.141 | 7.395 eV |
| ▸ | S29 | — | 0.073 | 7.424 eV |
| ▸ | S30 | — | 0.013 | 7.463 eV |
| ▸ | S31 | — | 0.015 | 7.499 eV |
| ▸ | S32 | — | 0.007 | 7.528 eV |
| ▸ | S33 | — | 0.002 | 7.545 eV |
| ▸ | S34 | — | 0.011 | 7.575 eV |
| ▸ | S35 | — | 0.004 | 7.592 eV |
| ▸ | S36 | — | 0.174 | 7.723 eV |
| ▸ | S37 | — | 0.018 | 7.785 eV |
| ▸ | S38 | — | 0.054 | 7.814 eV |
| ▸ | S39 | — | 0.217 | 7.859 eV |
| ▸ | S40 | — | 0.344 | 7.918 eV |
| ▸ | S41 | — | 0.012 | 7.973 eV |
| ▸ | S42 | — | 0.089 | 7.995 eV |
| ▸ | S43 | — | 0.013 | 8.021 eV |
| ▸ | S44 | — | 0.007 | 8.056 eV |
| ▸ | S45 | — | 0.107 | 8.087 eV |
| ▸ | S46 | — | 0.005 | 8.191 eV |
| ▸ | S47 | — | 0.093 | 8.230 eV |
| ▸ | S48 | — | 0.015 | 8.250 eV |
| ▸ | S49 | — | 0.015 | 8.297 eV |
| ▸ | S50 | — | 0.013 | 8.305 eV |
| ▸ | S51 | — | 0.000 | 8.353 eV |
| ▸ | S52 | — | 0.000 | 8.377 eV |
| ▸ | S53 | — | 0.056 | 8.438 eV |
| ▸ | S54 | — | 0.003 | 8.518 eV |
| ▸ | S55 | — | 0.001 | 8.536 eV |
| ▸ | S56 | — | 0.006 | 8.595 eV |
| ▸ | S57 | — | 0.008 | 8.628 eV |
| ▸ | S58 | — | 0.003 | 8.655 eV |
| ▸ | S59 | — | 0.010 | 8.734 eV |
| ▸ | S60 | — | 0.039 | 8.777 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19918.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:22:55
Added 2026-09-10 19:28:53
Legacy ID None
System
Full Name 1-Methyltriphenylene
Short Name 1-methyltriphenylene
PubChem CID 76131
Formula C19H14
Mass 242.3 u
Point Group C1
Orientation xy
Aliases
Triphenylene, 1-methyl-
Triphenylene, 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 |
|---|---|---|---|---|---|---|---|
| 1154 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix