TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.007 | 4.389 eV |
| ▸ | S2 | B1 | 0.000 | 4.610 eV |
| ▸ | S3 | B1 | 0.003 | 4.901 eV |
| ▸ | S4 | A1 | 0.049 | 4.937 eV |
| ▸ | S5 | A1 | 1.109 | 5.533 eV |
| ▸ | S6 | B1 | 1.024 | 5.543 eV |
| ▸ | S7 | A1 | 0.035 | 5.748 eV |
| ▸ | S8 | B1 | 0.040 | 5.790 eV |
| ▸ | S9 | B1 | 0.050 | 6.105 eV |
| ▸ | S10 | A1 | 0.189 | 6.397 eV |
| ▸ | S11 | B1 | 0.003 | 6.461 eV |
| ▸ | S12 | A1 | 0.000 | 6.470 eV |
| ▸ | S13 | B1 | 0.001 | 6.602 eV |
| ▸ | S14 | B1 | 0.146 | 6.858 eV |
| ▸ | S15 | A1 | 0.001 | 6.865 eV |
| ▸ | S16 | A1 | 0.684 | 7.013 eV |
| ▸ | S17 | B1 | 0.199 | 7.118 eV |
| ▸ | S18 | A2 | 0.000 | 7.194 eV |
| ▸ | S19 | A2 | 0.000 | 7.212 eV |
| ▸ | S20 | B1 | 0.103 | 7.276 eV |
| ▸ | S21 | B2 | 0.004 | 7.277 eV |
| ▸ | S22 | B2 | 0.000 | 7.299 eV |
| ▸ | S23 | B2 | 0.001 | 7.329 eV |
| ▸ | S24 | A2 | 0.000 | 7.342 eV |
| ▸ | S25 | B2 | 0.011 | 7.361 eV |
| ▸ | S26 | A1 | 0.008 | 7.376 eV |
| ▸ | S27 | A2 | 0.000 | 7.392 eV |
| ▸ | S28 | A1 | 0.261 | 7.427 eV |
| ▸ | S29 | A2 | 0.000 | 7.456 eV |
| ▸ | S30 | B1 | 0.451 | 7.461 eV |
| ▸ | S31 | B2 | 0.002 | 7.465 eV |
| ▸ | S32 | A2 | 0.000 | 7.558 eV |
| ▸ | S33 | B2 | 0.000 | 7.571 eV |
| ▸ | S34 | B1 | 0.126 | 7.605 eV |
| ▸ | S35 | A1 | 0.019 | 7.612 eV |
| ▸ | S36 | A2 | 0.000 | 7.691 eV |
| ▸ | S37 | B2 | 0.002 | 7.783 eV |
| ▸ | S38 | A1 | 0.278 | 7.828 eV |
| ▸ | S39 | B1 | 0.291 | 7.898 eV |
| ▸ | S40 | B2 | 0.000 | 8.002 eV |
| ▸ | S41 | A2 | 0.000 | 8.002 eV |
| ▸ | S42 | A1 | 0.446 | 8.033 eV |
| ▸ | S43 | B2 | 0.000 | 8.046 eV |
| ▸ | S44 | A2 | 0.000 | 8.050 eV |
| ▸ | S45 | B2 | 0.003 | 8.071 eV |
| ▸ | S46 | A2 | 0.000 | 8.086 eV |
| ▸ | S47 | B2 | 0.002 | 8.172 eV |
| ▸ | S48 | A1 | 0.023 | 8.268 eV |
| ▸ | S49 | B2 | 0.001 | 8.273 eV |
| ▸ | S50 | B1 | 0.149 | 8.273 eV |
| ▸ | S51 | A2 | 0.000 | 8.288 eV |
| ▸ | S52 | A2 | 0.000 | 8.298 eV |
| ▸ | S53 | A2 | 0.000 | 8.344 eV |
| ▸ | S54 | A2 | 0.000 | 8.478 eV |
| ▸ | S55 | B2 | 0.000 | 8.506 eV |
| ▸ | S56 | A2 | 0.000 | 8.571 eV |
| ▸ | S57 | B2 | 0.000 | 8.598 eV |
| ▸ | S58 | A2 | 0.000 | 8.717 eV |
| ▸ | S59 | B2 | 0.001 | 8.745 eV |
| ▸ | S60 | A2 | 0.000 | 8.749 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19886.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:12:35
Added 2026-09-10 20:05:53
Legacy ID None
System
Full Name 4H-cyclopenta[def]triphenylene
Short Name 4h-cyclopenta[def]triphenylene
PubChem CID 6428445
Formula C19H12
Mass 240.3 u
Point Group C2v
Orientation zx
Aliases
4h-cyclopenta[dej]triphenylene
pentacyclo[14.2.1.0^{5,18}.0^{6,11}.0^{12,17}]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1357 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix