TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.003 | 4.104 eV |
| ▸ | S2 | — | 0.093 | 4.208 eV |
| ▸ | S3 | — | 0.007 | 4.528 eV |
| ▸ | S4 | — | 0.517 | 4.973 eV |
| ▸ | S5 | — | 0.696 | 5.025 eV |
| ▸ | S6 | — | 0.301 | 5.155 eV |
| ▸ | S7 | — | 0.017 | 5.245 eV |
| ▸ | S8 | — | 0.945 | 5.515 eV |
| ▸ | S9 | — | 0.047 | 5.557 eV |
| ▸ | S10 | — | 0.047 | 5.718 eV |
| ▸ | S11 | — | 0.178 | 5.783 eV |
| ▸ | S12 | — | 0.011 | 5.945 eV |
| ▸ | S13 | — | 0.012 | 6.062 eV |
| ▸ | S14 | — | 0.004 | 6.251 eV |
| ▸ | S15 | — | 0.023 | 6.343 eV |
| ▸ | S16 | — | 0.024 | 6.407 eV |
| ▸ | S17 | — | 0.007 | 6.543 eV |
| ▸ | S18 | — | 0.270 | 6.675 eV |
| ▸ | S19 | — | 0.024 | 6.709 eV |
| ▸ | S20 | — | 0.089 | 6.794 eV |
| ▸ | S21 | — | 0.434 | 6.815 eV |
| ▸ | S22 | — | 0.260 | 6.872 eV |
| ▸ | S23 | — | 0.133 | 6.938 eV |
| ▸ | S24 | — | 0.033 | 6.954 eV |
| ▸ | S25 | — | 0.019 | 7.017 eV |
| ▸ | S26 | — | 0.026 | 7.081 eV |
| ▸ | S27 | — | 0.106 | 7.096 eV |
| ▸ | S28 | — | 0.087 | 7.136 eV |
| ▸ | S29 | — | 0.047 | 7.197 eV |
| ▸ | S30 | — | 0.084 | 7.206 eV |
| ▸ | S31 | — | 0.193 | 7.238 eV |
| ▸ | S32 | — | 0.008 | 7.264 eV |
| ▸ | S33 | — | 0.027 | 7.340 eV |
| ▸ | S34 | — | 0.025 | 7.345 eV |
| ▸ | S35 | — | 0.008 | 7.373 eV |
| ▸ | S36 | — | 0.040 | 7.447 eV |
| ▸ | S37 | — | 0.047 | 7.458 eV |
| ▸ | S38 | — | 0.343 | 7.487 eV |
| ▸ | S39 | — | 0.303 | 7.522 eV |
| ▸ | S40 | — | 0.042 | 7.561 eV |
| ▸ | S41 | — | 0.006 | 7.569 eV |
| ▸ | S42 | — | 0.072 | 7.601 eV |
| ▸ | S43 | — | 0.019 | 7.620 eV |
| ▸ | S44 | — | 0.029 | 7.657 eV |
| ▸ | S45 | — | 0.118 | 7.688 eV |
| ▸ | S46 | — | 0.007 | 7.711 eV |
| ▸ | S47 | — | 0.014 | 7.744 eV |
| ▸ | S48 | — | 0.133 | 7.757 eV |
| ▸ | S49 | — | 0.066 | 7.844 eV |
| ▸ | S50 | — | 0.125 | 7.896 eV |
| ▸ | S51 | — | 0.017 | 7.913 eV |
| ▸ | S52 | — | 0.066 | 7.962 eV |
| ▸ | S53 | — | 0.006 | 7.988 eV |
| ▸ | S54 | — | 0.049 | 8.021 eV |
| ▸ | S55 | — | 0.020 | 8.072 eV |
| ▸ | S56 | — | 0.016 | 8.088 eV |
| ▸ | S57 | — | 0.166 | 8.106 eV |
| ▸ | S58 | — | 0.235 | 8.117 eV |
| ▸ | S59 | — | 0.033 | 8.137 eV |
| ▸ | S60 | — | 0.058 | 8.171 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23029.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:46:39
Added 2026-09-10 20:25:30
Legacy ID None
System
Full Name Benzo[a]triphenylene
Short Name Benzo(G)chrysene
PubChem CID 9140
Formula C22H14
Mass 278.4 u
Point Group C1
Orientation xy
Aliases
BENZO[G]CHRYSENE
pentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1449 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix