TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.159 | 3.141 eV |
| ▸ | S2 | — | 0.034 | 3.248 eV |
| ▸ | S3 | — | 0.037 | 3.962 eV |
| ▸ | S4 | — | 0.644 | 3.987 eV |
| ▸ | S5 | — | 0.115 | 4.230 eV |
| ▸ | S6 | — | 0.269 | 4.313 eV |
| ▸ | S7 | — | 0.064 | 4.369 eV |
| ▸ | S8 | — | 0.147 | 4.481 eV |
| ▸ | S9 | — | 0.124 | 4.563 eV |
| ▸ | S10 | — | 0.083 | 4.598 eV |
| ▸ | S11 | — | 0.397 | 4.625 eV |
| ▸ | S12 | — | 0.024 | 4.857 eV |
| ▸ | S13 | — | 0.157 | 4.910 eV |
| ▸ | S14 | — | 0.126 | 4.964 eV |
| ▸ | S15 | — | 0.361 | 5.002 eV |
| ▸ | S16 | — | 0.076 | 5.091 eV |
| ▸ | S17 | — | 0.086 | 5.163 eV |
| ▸ | S18 | — | 0.072 | 5.246 eV |
| ▸ | S19 | — | 0.271 | 5.301 eV |
| ▸ | S20 | — | 0.095 | 5.363 eV |
| ▸ | S21 | — | 0.111 | 5.470 eV |
| ▸ | S22 | — | 0.014 | 5.479 eV |
| ▸ | S23 | — | 0.022 | 5.564 eV |
| ▸ | S24 | — | 0.120 | 5.621 eV |
| ▸ | S25 | — | 0.044 | 5.677 eV |
| ▸ | S26 | — | 0.000 | 5.728 eV |
| ▸ | S27 | — | 0.137 | 5.806 eV |
| ▸ | S28 | — | 0.256 | 5.855 eV |
| ▸ | S29 | — | 0.196 | 5.914 eV |
| ▸ | S30 | — | 0.023 | 5.954 eV |
| ▸ | S31 | — | 0.022 | 6.092 eV |
| ▸ | S32 | — | 0.026 | 6.129 eV |
| ▸ | S33 | — | 0.007 | 6.140 eV |
| ▸ | S34 | — | 0.080 | 6.167 eV |
| ▸ | S35 | — | 0.212 | 6.235 eV |
| ▸ | S36 | — | 0.007 | 6.257 eV |
| ▸ | S37 | — | 0.134 | 6.276 eV |
| ▸ | S38 | — | 0.238 | 6.344 eV |
| ▸ | S39 | — | 0.036 | 6.363 eV |
| ▸ | S40 | — | 0.019 | 6.382 eV |
| ▸ | S41 | — | 0.236 | 6.426 eV |
| ▸ | S42 | — | 0.068 | 6.439 eV |
| ▸ | S43 | — | 0.007 | 6.534 eV |
| ▸ | S44 | — | 0.405 | 6.550 eV |
| ▸ | S45 | — | 0.043 | 6.612 eV |
| ▸ | S46 | — | 0.114 | 6.640 eV |
| ▸ | S47 | — | 0.405 | 6.671 eV |
| ▸ | S48 | — | 0.087 | 6.711 eV |
| ▸ | S49 | — | 0.554 | 6.735 eV |
| ▸ | S50 | — | 0.085 | 6.768 eV |
| ▸ | S51 | — | 0.083 | 6.794 eV |
| ▸ | S52 | — | 0.197 | 6.847 eV |
| ▸ | S53 | — | 0.047 | 6.875 eV |
| ▸ | S54 | — | 0.024 | 6.900 eV |
| ▸ | S55 | — | 0.024 | 6.926 eV |
| ▸ | S56 | — | 0.315 | 6.949 eV |
| ▸ | S57 | — | 0.060 | 6.989 eV |
| ▸ | S58 | — | 0.073 | 7.004 eV |
| ▸ | S59 | — | 0.185 | 7.038 eV |
| ▸ | S60 | — | 0.061 | 7.068 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41615.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:33:47
Added 2026-09-14 07:25:14
Legacy ID None
System
Full Name 4-Oxadecacyclo[25.6.2.0^{2,6}.0^{7,32}.0^{8,13}.0^{14,31}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(33),2(6),7(32),8,10,12,14(31),15,17,19,21(30),22,24(29),25,27,34-hexadecaene-3,5-dione
Short Name CID129672067
PubChem CID 129672067
Formula C34H14O3
Mass 470.5 u
Point Group C1
Orientation xy
Aliases Dibenzocoronene-dicarboxylic anhydride
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 |
|---|---|---|---|---|---|---|---|
| 1846 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix