TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.249 | 3.755 eV |
| ▸ | S2 | A' | 0.059 | 3.777 eV |
| ▸ | S3 | A' | 0.006 | 4.461 eV |
| ▸ | S4 | A' | 0.008 | 4.720 eV |
| ▸ | S5 | A' | 0.791 | 4.987 eV |
| ▸ | S6 | A' | 0.372 | 5.074 eV |
| ▸ | S7 | A' | 0.029 | 5.146 eV |
| ▸ | S8 | A' | 0.267 | 5.264 eV |
| ▸ | S9 | A' | 0.005 | 5.318 eV |
| ▸ | S10 | A' | 0.004 | 5.443 eV |
| ▸ | S11 | A' | 0.149 | 5.696 eV |
| ▸ | S12 | A' | 0.120 | 5.748 eV |
| ▸ | S13 | A' | 0.000 | 5.985 eV |
| ▸ | S14 | A' | 0.001 | 6.196 eV |
| ▸ | S15 | A' | 0.005 | 6.284 eV |
| ▸ | S16 | A' | 0.336 | 6.389 eV |
| ▸ | S17 | A' | 0.100 | 6.397 eV |
| ▸ | S18 | A" | 0.000 | 6.507 eV |
| ▸ | S19 | A" | 0.000 | 6.554 eV |
| ▸ | S20 | A' | 0.618 | 6.568 eV |
| ▸ | S21 | A' | 0.006 | 6.659 eV |
| ▸ | S22 | A' | 0.043 | 6.666 eV |
| ▸ | S23 | A" | 0.001 | 6.716 eV |
| ▸ | S24 | A" | 0.002 | 6.822 eV |
| ▸ | S25 | A' | 1.338 | 6.929 eV |
| ▸ | S26 | A" | 0.000 | 6.979 eV |
| ▸ | S27 | A' | 0.236 | 6.997 eV |
| ▸ | S28 | A' | 0.122 | 7.090 eV |
| ▸ | S29 | A' | 0.020 | 7.171 eV |
| ▸ | S30 | A" | 0.000 | 7.177 eV |
| ▸ | S31 | A" | 0.002 | 7.199 eV |
| ▸ | S32 | A' | 0.086 | 7.236 eV |
| ▸ | S33 | A" | 0.001 | 7.249 eV |
| ▸ | S34 | A' | 0.074 | 7.284 eV |
| ▸ | S35 | A" | 0.000 | 7.301 eV |
| ▸ | S36 | A' | 0.576 | 7.315 eV |
| ▸ | S37 | A" | 0.001 | 7.416 eV |
| ▸ | S38 | A" | 0.000 | 7.459 eV |
| ▸ | S39 | A' | 1.871 | 7.471 eV |
| ▸ | S40 | A' | 0.193 | 7.490 eV |
| ▸ | S41 | A" | 0.002 | 7.549 eV |
| ▸ | S42 | A" | 0.000 | 7.558 eV |
| ▸ | S43 | A" | 0.001 | 7.577 eV |
| ▸ | S44 | A" | 0.006 | 7.629 eV |
| ▸ | S45 | A' | 0.056 | 7.642 eV |
| ▸ | S46 | A" | 0.001 | 7.665 eV |
| ▸ | S47 | A" | 0.000 | 7.696 eV |
| ▸ | S48 | A" | 0.000 | 7.720 eV |
| ▸ | S49 | A' | 0.194 | 7.732 eV |
| ▸ | S50 | A' | 0.050 | 7.789 eV |
| ▸ | S51 | A" | 0.000 | 7.802 eV |
| ▸ | S52 | A" | 0.001 | 7.830 eV |
| ▸ | S53 | A" | 0.000 | 7.856 eV |
| ▸ | S54 | A' | 0.006 | 7.878 eV |
| ▸ | S55 | A" | 0.000 | 7.951 eV |
| ▸ | S56 | A' | 0.017 | 7.956 eV |
| ▸ | S57 | A' | 0.007 | 8.005 eV |
| ▸ | S58 | A' | 0.041 | 8.084 eV |
| ▸ | S59 | A" | 0.000 | 8.115 eV |
| ▸ | S60 | A" | 0.000 | 8.117 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24067.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:19:11
Added 2026-09-10 20:45:47
Legacy ID None
System
Full Name 1-Methylbenzo[ghi]perylene
Short Name CID38944
PubChem CID 38944
Formula C23H14
Mass 290.4 u
Point Group Cs
Orientation yx
Aliases
1-methyl-benzo[ghi]perylene
Benzo(ghi)perylene, 1-methyl-
BENZO(ghi)PERYLENE, METHYL-
Benzo[ghi]perylene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1524 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix