TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.763 eV |
| ▸ | S2 | — | 0.044 | 3.957 eV |
| ▸ | S3 | — | 0.060 | 4.180 eV |
| ▸ | S4 | — | 0.443 | 4.350 eV |
| ▸ | S5 | — | 0.363 | 4.524 eV |
| ▸ | S6 | — | 0.701 | 4.610 eV |
| ▸ | S7 | — | 0.202 | 4.731 eV |
| ▸ | S8 | — | 0.208 | 4.989 eV |
| ▸ | S9 | — | 0.121 | 5.044 eV |
| ▸ | S10 | — | 0.056 | 5.128 eV |
| ▸ | S11 | — | 0.233 | 5.279 eV |
| ▸ | S12 | — | 0.493 | 5.309 eV |
| ▸ | S13 | — | 0.196 | 5.416 eV |
| ▸ | S14 | — | 0.010 | 5.459 eV |
| ▸ | S15 | — | 0.015 | 5.559 eV |
| ▸ | S16 | — | 0.046 | 5.632 eV |
| ▸ | S17 | — | 0.227 | 5.776 eV |
| ▸ | S18 | — | 0.022 | 5.890 eV |
| ▸ | S19 | — | 0.010 | 5.926 eV |
| ▸ | S20 | — | 0.005 | 5.933 eV |
| ▸ | S21 | — | 0.003 | 6.011 eV |
| ▸ | S22 | — | 0.151 | 6.078 eV |
| ▸ | S23 | — | 0.067 | 6.171 eV |
| ▸ | S24 | — | 0.098 | 6.201 eV |
| ▸ | S25 | — | 0.125 | 6.261 eV |
| ▸ | S26 | — | 0.007 | 6.318 eV |
| ▸ | S27 | — | 0.004 | 6.410 eV |
| ▸ | S28 | — | 0.114 | 6.447 eV |
| ▸ | S29 | — | 0.269 | 6.529 eV |
| ▸ | S30 | — | 0.150 | 6.551 eV |
| ▸ | S31 | — | 0.051 | 6.606 eV |
| ▸ | S32 | — | 0.221 | 6.634 eV |
| ▸ | S33 | — | 0.251 | 6.682 eV |
| ▸ | S34 | — | 0.031 | 6.701 eV |
| ▸ | S35 | — | 0.368 | 6.721 eV |
| ▸ | S36 | — | 0.001 | 6.783 eV |
| ▸ | S37 | — | 0.080 | 6.817 eV |
| ▸ | S38 | — | 0.041 | 6.825 eV |
| ▸ | S39 | — | 0.098 | 6.908 eV |
| ▸ | S40 | — | 0.144 | 6.936 eV |
| ▸ | S41 | — | 0.156 | 6.993 eV |
| ▸ | S42 | — | 0.052 | 7.014 eV |
| ▸ | S43 | — | 0.009 | 7.042 eV |
| ▸ | S44 | — | 0.104 | 7.084 eV |
| ▸ | S45 | — | 0.010 | 7.085 eV |
| ▸ | S46 | — | 0.033 | 7.091 eV |
| ▸ | S47 | — | 0.066 | 7.137 eV |
| ▸ | S48 | — | 0.130 | 7.155 eV |
| ▸ | S49 | — | 0.115 | 7.165 eV |
| ▸ | S50 | — | 0.086 | 7.183 eV |
| ▸ | S51 | — | 0.302 | 7.194 eV |
| ▸ | S52 | — | 0.070 | 7.201 eV |
| ▸ | S53 | — | 0.023 | 7.248 eV |
| ▸ | S54 | — | 0.100 | 7.265 eV |
| ▸ | S55 | — | 0.041 | 7.295 eV |
| ▸ | S56 | — | 0.058 | 7.316 eV |
| ▸ | S57 | — | 0.064 | 7.331 eV |
| ▸ | S58 | — | 0.075 | 7.355 eV |
| ▸ | S59 | — | 0.043 | 7.388 eV |
| ▸ | S60 | — | 0.036 | 7.416 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:52:57
Added 2026-09-14 08:59:50
Legacy ID None
System
Full Name Heptacyclo[16.12.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,28}.0^{20,25}]triaconta-1(18),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26,29-pentadecaene
Short Name dibenzopicene
PubChem CID 18962517
Formula C30H18
Mass 378.5 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2041 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix