TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.007 | 3.778 eV |
| ▸ | S2 | — | 0.014 | 3.879 eV |
| ▸ | S3 | — | 1.808 | 4.471 eV |
| ▸ | S4 | — | 0.117 | 4.484 eV |
| ▸ | S5 | — | 0.014 | 4.599 eV |
| ▸ | S6 | — | 0.033 | 4.665 eV |
| ▸ | S7 | — | 0.114 | 4.774 eV |
| ▸ | S8 | — | 0.144 | 4.952 eV |
| ▸ | S9 | — | 0.272 | 5.063 eV |
| ▸ | S10 | — | 0.122 | 5.230 eV |
| ▸ | S11 | — | 0.076 | 5.396 eV |
| ▸ | S12 | — | 0.038 | 5.441 eV |
| ▸ | S13 | — | 0.281 | 5.521 eV |
| ▸ | S14 | — | 0.528 | 5.627 eV |
| ▸ | S15 | — | 0.234 | 5.667 eV |
| ▸ | S16 | — | 0.084 | 5.725 eV |
| ▸ | S17 | — | 0.107 | 5.847 eV |
| ▸ | S18 | — | 0.099 | 5.898 eV |
| ▸ | S19 | — | 0.043 | 5.929 eV |
| ▸ | S20 | — | 0.023 | 6.024 eV |
| ▸ | S21 | — | 0.002 | 6.110 eV |
| ▸ | S22 | — | 0.010 | 6.218 eV |
| ▸ | S23 | — | 0.124 | 6.361 eV |
| ▸ | S24 | — | 0.069 | 6.440 eV |
| ▸ | S25 | — | 0.236 | 6.463 eV |
| ▸ | S26 | — | 0.006 | 6.492 eV |
| ▸ | S27 | — | 0.002 | 6.548 eV |
| ▸ | S28 | — | 0.043 | 6.568 eV |
| ▸ | S29 | — | 0.096 | 6.582 eV |
| ▸ | S30 | — | 0.018 | 6.620 eV |
| ▸ | S31 | — | 0.183 | 6.647 eV |
| ▸ | S32 | — | 0.100 | 6.679 eV |
| ▸ | S33 | — | 0.196 | 6.739 eV |
| ▸ | S34 | — | 0.257 | 6.764 eV |
| ▸ | S35 | — | 0.018 | 6.804 eV |
| ▸ | S36 | — | 0.025 | 6.815 eV |
| ▸ | S37 | — | 0.009 | 6.887 eV |
| ▸ | S38 | — | 0.038 | 6.909 eV |
| ▸ | S39 | — | 0.041 | 6.988 eV |
| ▸ | S40 | — | 0.147 | 7.016 eV |
| ▸ | S41 | — | 0.927 | 7.031 eV |
| ▸ | S42 | — | 0.026 | 7.044 eV |
| ▸ | S43 | — | 0.055 | 7.068 eV |
| ▸ | S44 | — | 0.131 | 7.085 eV |
| ▸ | S45 | — | 0.030 | 7.143 eV |
| ▸ | S46 | — | 0.023 | 7.169 eV |
| ▸ | S47 | — | 0.008 | 7.183 eV |
| ▸ | S48 | — | 0.004 | 7.192 eV |
| ▸ | S49 | — | 0.032 | 7.213 eV |
| ▸ | S50 | — | 0.039 | 7.236 eV |
| ▸ | S51 | — | 0.014 | 7.257 eV |
| ▸ | S52 | — | 0.011 | 7.274 eV |
| ▸ | S53 | — | 0.133 | 7.308 eV |
| ▸ | S54 | — | 0.077 | 7.319 eV |
| ▸ | S55 | — | 0.055 | 7.327 eV |
| ▸ | S56 | — | 0.004 | 7.359 eV |
| ▸ | S57 | — | 0.040 | 7.372 eV |
| ▸ | S58 | — | 0.325 | 7.381 eV |
| ▸ | S59 | — | 0.125 | 7.390 eV |
| ▸ | S60 | — | 0.253 | 7.411 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:59:15
Added 2026-09-14 09:11:18
Legacy ID None
System
Full Name Phenanthro[3,4-b]triphenylene
Short Name phenanthro[3,4-b]triphenylene
PubChem CID 13879651
Formula C30H18
Mass 378.5 u
Point Group C1
Orientation xy
Aliases heptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{19,24}.0^{25,30}]triaconta-1(18),2,4(13),5,7,9,11,14,16,19,21,23,25,27,29-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2065 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix