TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.601 eV |
| ▸ | S2 | — | 0.004 | 3.908 eV |
| ▸ | S3 | — | 0.005 | 4.727 eV |
| ▸ | S4 | — | 0.003 | 4.731 eV |
| ▸ | S5 | — | 0.002 | 4.755 eV |
| ▸ | S6 | — | 1.556 | 4.897 eV |
| ▸ | S7 | — | 1.213 | 4.926 eV |
| ▸ | S8 | — | 0.006 | 5.061 eV |
| ▸ | S9 | — | 0.003 | 5.180 eV |
| ▸ | S10 | — | 0.007 | 5.189 eV |
| ▸ | S11 | — | 0.003 | 5.256 eV |
| ▸ | S12 | — | 0.003 | 5.486 eV |
| ▸ | S13 | — | 0.002 | 5.672 eV |
| ▸ | S14 | — | 0.000 | 5.725 eV |
| ▸ | S15 | — | 0.007 | 5.890 eV |
| ▸ | S16 | — | 0.001 | 5.894 eV |
| ▸ | S17 | — | 0.015 | 6.010 eV |
| ▸ | S18 | — | 0.003 | 6.077 eV |
| ▸ | S19 | — | 0.000 | 6.090 eV |
| ▸ | S20 | — | 0.005 | 6.121 eV |
| ▸ | S21 | — | 0.026 | 6.135 eV |
| ▸ | S22 | — | 0.001 | 6.152 eV |
| ▸ | S23 | — | 0.001 | 6.253 eV |
| ▸ | S24 | — | 0.002 | 6.298 eV |
| ▸ | S25 | — | 0.009 | 6.301 eV |
| ▸ | S26 | — | 0.015 | 6.318 eV |
| ▸ | S27 | — | 0.002 | 6.350 eV |
| ▸ | S28 | — | 0.001 | 6.396 eV |
| ▸ | S29 | — | 0.025 | 6.441 eV |
| ▸ | S30 | — | 0.053 | 6.474 eV |
| ▸ | S31 | — | 0.008 | 6.632 eV |
| ▸ | S32 | — | 0.011 | 6.650 eV |
| ▸ | S33 | — | 0.307 | 6.728 eV |
| ▸ | S34 | — | 0.005 | 6.783 eV |
| ▸ | S35 | — | 0.005 | 6.794 eV |
| ▸ | S36 | — | 0.007 | 6.806 eV |
| ▸ | S37 | — | 0.002 | 6.838 eV |
| ▸ | S38 | — | 0.001 | 6.861 eV |
| ▸ | S39 | — | 1.560 | 6.899 eV |
| ▸ | S40 | — | 0.989 | 6.968 eV |
| ▸ | S41 | — | 0.488 | 7.017 eV |
| ▸ | S42 | — | 0.039 | 7.057 eV |
| ▸ | S43 | — | 0.000 | 7.067 eV |
| ▸ | S44 | — | 0.070 | 7.072 eV |
| ▸ | S45 | — | 0.006 | 7.107 eV |
| ▸ | S46 | — | 0.231 | 7.129 eV |
| ▸ | S47 | — | 0.374 | 7.154 eV |
| ▸ | S48 | — | 0.002 | 7.229 eV |
| ▸ | S49 | — | 0.005 | 7.236 eV |
| ▸ | S50 | — | 0.171 | 7.276 eV |
| ▸ | S51 | — | 0.119 | 7.356 eV |
| ▸ | S52 | — | 0.107 | 7.382 eV |
| ▸ | S53 | — | 0.111 | 7.407 eV |
| ▸ | S54 | — | 0.722 | 7.446 eV |
| ▸ | S55 | — | 0.615 | 7.477 eV |
| ▸ | S56 | — | 0.015 | 7.528 eV |
| ▸ | S57 | — | 0.066 | 7.538 eV |
| ▸ | S58 | — | 0.054 | 7.555 eV |
| ▸ | S59 | — | 0.053 | 7.565 eV |
| ▸ | S60 | — | 0.010 | 7.572 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32427.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:35:09
Added 2026-09-14 06:51:09
Legacy ID None
System
Full Name 1-Benzylcoronene
Short Name 1-benzylcoronene
PubChem CID 57147618
Formula C31H18
Mass 390.5 u
Point Group C1
Orientation xy
Aliases Benzyl coronene
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 |
|---|---|---|---|---|---|---|---|
| 1769 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix