TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.576 eV |
| ▸ | S2 | A' | 0.100 | 3.765 eV |
| ▸ | S3 | A' | 0.012 | 4.325 eV |
| ▸ | S4 | A' | 0.068 | 4.496 eV |
| ▸ | S5 | A' | 1.342 | 4.531 eV |
| ▸ | S6 | A' | 1.000 | 4.616 eV |
| ▸ | S7 | A' | 0.272 | 4.677 eV |
| ▸ | S8 | A' | 0.044 | 4.772 eV |
| ▸ | S9 | A' | 0.298 | 4.843 eV |
| ▸ | S10 | A' | 0.299 | 4.871 eV |
| ▸ | S11 | A' | 0.097 | 5.125 eV |
| ▸ | S12 | A' | 0.076 | 5.166 eV |
| ▸ | S13 | A' | 0.088 | 5.310 eV |
| ▸ | S14 | A' | 0.008 | 5.341 eV |
| ▸ | S15 | A' | 0.028 | 5.394 eV |
| ▸ | S16 | A" | 0.000 | 5.510 eV |
| ▸ | S17 | A' | 0.010 | 5.513 eV |
| ▸ | S18 | A' | 0.036 | 5.534 eV |
| ▸ | S19 | A' | 0.015 | 5.670 eV |
| ▸ | S20 | A" | 0.000 | 5.701 eV |
| ▸ | S21 | A' | 0.003 | 5.753 eV |
| ▸ | S22 | A' | 0.001 | 5.829 eV |
| ▸ | S23 | A" | 0.000 | 5.849 eV |
| ▸ | S24 | A' | 0.004 | 5.894 eV |
| ▸ | S25 | A' | 0.021 | 5.916 eV |
| ▸ | S26 | A' | 0.309 | 6.000 eV |
| ▸ | S27 | A' | 0.553 | 6.010 eV |
| ▸ | S28 | A' | 0.108 | 6.079 eV |
| ▸ | S29 | A' | 0.241 | 6.112 eV |
| ▸ | S30 | A" | 0.002 | 6.139 eV |
| ▸ | S31 | A' | 0.228 | 6.147 eV |
| ▸ | S32 | A' | 0.128 | 6.160 eV |
| ▸ | S33 | A" | 0.005 | 6.178 eV |
| ▸ | S34 | A' | 0.027 | 6.197 eV |
| ▸ | S35 | A' | 0.017 | 6.220 eV |
| ▸ | S36 | A' | 0.001 | 6.258 eV |
| ▸ | S37 | A' | 0.008 | 6.328 eV |
| ▸ | S38 | A' | 0.023 | 6.351 eV |
| ▸ | S39 | A' | 0.131 | 6.416 eV |
| ▸ | S40 | A' | 1.289 | 6.447 eV |
| ▸ | S41 | A' | 0.199 | 6.474 eV |
| ▸ | S42 | A' | 0.020 | 6.536 eV |
| ▸ | S43 | A' | 0.025 | 6.604 eV |
| ▸ | S44 | A' | 0.092 | 6.629 eV |
| ▸ | S45 | A" | 0.000 | 6.637 eV |
| ▸ | S46 | A' | 0.057 | 6.691 eV |
| ▸ | S47 | A" | 0.000 | 6.698 eV |
| ▸ | S48 | A" | 0.000 | 6.756 eV |
| ▸ | S49 | A' | 0.008 | 6.763 eV |
| ▸ | S50 | A' | 0.092 | 6.817 eV |
| ▸ | S51 | A' | 1.373 | 6.881 eV |
| ▸ | S52 | A" | 0.000 | 6.915 eV |
| ▸ | S53 | A' | 0.225 | 6.915 eV |
| ▸ | S54 | A' | 0.278 | 6.932 eV |
| ▸ | S55 | A' | 0.350 | 6.961 eV |
| ▸ | S56 | A" | 0.003 | 6.986 eV |
| ▸ | S57 | A" | 0.000 | 7.009 eV |
| ▸ | S58 | A' | 0.384 | 7.021 eV |
| ▸ | S59 | A' | 0.165 | 7.058 eV |
| ▸ | S60 | A' | 0.055 | 7.095 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39718.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:23:37
Added 2026-09-14 07:01:12
Legacy ID None
System
Full Name 20-Phenylnonacyclo[22.6.2.0^{2,7}.0^{8,29}.0^{11,28}.0^{12,17}.0^{18,27}.0^{21,26}.0^{25,30}]dotriaconta-1(30),2,4,6,8(29),9,11(28),12,14,16,18,20,22,24,26,31-hexadecaene
Short Name 6-phenyldibenzo[a,g]coronene
PubChem CID 122198289
Formula C38H20
Mass 476.6 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1798 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix