TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B1 | 0.000 | 3.954 eV |
| ▸ | S2 | A1 | 0.000 | 3.954 eV |
| ▸ | S3 | B1 | 0.036 | 4.016 eV |
| ▸ | S4 | A1 | 0.036 | 4.016 eV |
| ▸ | S5 | B1 | 0.229 | 4.386 eV |
| ▸ | S6 | A1 | 0.229 | 4.386 eV |
| ▸ | S7 | B1 | 0.000 | 4.549 eV |
| ▸ | S8 | A1 | 1.845 | 4.851 eV |
| ▸ | S9 | B1 | 1.847 | 4.852 eV |
| ▸ | S10 | B1 | 0.078 | 5.363 eV |
| ▸ | S11 | A1 | 0.078 | 5.364 eV |
| ▸ | S12 | A1 | 0.424 | 5.539 eV |
| ▸ | S13 | B1 | 0.424 | 5.539 eV |
| ▸ | S14 | A1 | 0.028 | 5.701 eV |
| ▸ | S15 | B1 | 0.028 | 5.701 eV |
| ▸ | S16 | B1 | 0.000 | 5.777 eV |
| ▸ | S17 | A1 | 0.000 | 5.877 eV |
| ▸ | S18 | A1 | 0.000 | 5.888 eV |
| ▸ | S19 | B1 | 0.000 | 5.902 eV |
| ▸ | S20 | A1 | 0.745 | 6.074 eV |
| ▸ | S21 | B1 | 0.746 | 6.074 eV |
| ▸ | S22 | B1 | 0.263 | 6.206 eV |
| ▸ | S23 | A1 | 0.263 | 6.206 eV |
| ▸ | S24 | B1 | 0.000 | 6.213 eV |
| ▸ | S25 | A1 | 0.000 | 6.402 eV |
| ▸ | S26 | A1 | 0.008 | 6.431 eV |
| ▸ | S27 | B1 | 0.008 | 6.431 eV |
| ▸ | S28 | B1 | 0.000 | 6.494 eV |
| ▸ | S29 | B1 | 0.135 | 6.624 eV |
| ▸ | S30 | A1 | 0.134 | 6.624 eV |
| ▸ | S31 | B2 | 0.000 | 6.655 eV |
| ▸ | S32 | A2 | 0.000 | 6.655 eV |
| ▸ | S33 | B1 | 0.065 | 6.687 eV |
| ▸ | S34 | A1 | 0.067 | 6.687 eV |
| ▸ | S35 | A1 | 0.000 | 6.702 eV |
| ▸ | S36 | B2 | 0.000 | 6.774 eV |
| ▸ | S37 | A2 | 0.000 | 6.774 eV |
| ▸ | S38 | A2 | 0.000 | 6.797 eV |
| ▸ | S39 | A1 | 0.000 | 6.846 eV |
| ▸ | S40 | B1 | 0.000 | 6.847 eV |
| ▸ | S41 | B2 | 0.000 | 6.848 eV |
| ▸ | S42 | A2 | 0.000 | 6.991 eV |
| ▸ | S43 | A2 | 0.000 | 7.011 eV |
| ▸ | S44 | B2 | 0.000 | 7.011 eV |
| ▸ | S45 | A2 | 0.000 | 7.051 eV |
| ▸ | S46 | B2 | 0.000 | 7.051 eV |
| ▸ | S47 | B1 | 0.000 | 7.087 eV |
| ▸ | S48 | A1 | 0.000 | 7.099 eV |
| ▸ | S49 | A1 | 0.007 | 7.140 eV |
| ▸ | S50 | B1 | 0.007 | 7.140 eV |
| ▸ | S51 | B2 | 0.000 | 7.167 eV |
| ▸ | S52 | A1 | 0.024 | 7.219 eV |
| ▸ | S53 | B1 | 0.024 | 7.219 eV |
| ▸ | S54 | B1 | 0.000 | 7.289 eV |
| ▸ | S55 | A2 | 0.000 | 7.331 eV |
| ▸ | S56 | A1 | 0.000 | 7.378 eV |
| ▸ | S57 | B1 | 0.138 | 7.402 eV |
| ▸ | S58 | A1 | 0.137 | 7.402 eV |
| ▸ | S59 | A2 | 0.000 | 7.410 eV |
| ▸ | S60 | B2 | 0.000 | 7.410 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:47:35
Added 2026-09-14 09:24:34
Legacy ID None
System
Full Name Trinaphthylene
Short Name trinaphthylene
Formula C30H18
Mass 378.5 u
Point Group C2v
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2090 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix