TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.824 | 2.964 eV |
| ▸ | S2 | B | 0.000 | 3.279 eV |
| ▸ | S3 | A | 0.002 | 3.840 eV |
| ▸ | S4 | A | 0.021 | 3.935 eV |
| ▸ | S5 | A | 0.001 | 4.119 eV |
| ▸ | S6 | B | 0.085 | 4.193 eV |
| ▸ | S7 | B | 0.742 | 4.223 eV |
| ▸ | S8 | B | 0.017 | 4.368 eV |
| ▸ | S9 | A | 0.002 | 4.580 eV |
| ▸ | S10 | B | 0.670 | 4.629 eV |
| ▸ | S11 | A | 0.001 | 4.745 eV |
| ▸ | S12 | B | 0.386 | 4.757 eV |
| ▸ | S13 | A | 0.032 | 4.783 eV |
| ▸ | S14 | B | 0.250 | 4.887 eV |
| ▸ | S15 | A | 0.001 | 5.007 eV |
| ▸ | S16 | B | 0.035 | 5.010 eV |
| ▸ | S17 | B | 0.019 | 5.102 eV |
| ▸ | S18 | A | 0.008 | 5.241 eV |
| ▸ | S19 | A | 0.000 | 5.250 eV |
| ▸ | S20 | B | 0.153 | 5.319 eV |
| ▸ | S21 | A | 0.054 | 5.410 eV |
| ▸ | S22 | B | 0.024 | 5.507 eV |
| ▸ | S23 | A | 0.008 | 5.507 eV |
| ▸ | S24 | A | 0.017 | 5.589 eV |
| ▸ | S25 | B | 0.213 | 5.604 eV |
| ▸ | S26 | B | 0.023 | 5.683 eV |
| ▸ | S27 | A | 0.001 | 5.733 eV |
| ▸ | S28 | B | 0.106 | 5.883 eV |
| ▸ | S29 | A | 0.007 | 5.908 eV |
| ▸ | S30 | B | 0.034 | 5.976 eV |
| ▸ | S31 | A | 0.012 | 5.988 eV |
| ▸ | S32 | A | 0.009 | 6.036 eV |
| ▸ | S33 | B | 0.027 | 6.043 eV |
| ▸ | S34 | B | 0.024 | 6.088 eV |
| ▸ | S35 | A | 0.000 | 6.123 eV |
| ▸ | S36 | B | 0.608 | 6.137 eV |
| ▸ | S37 | A | 0.022 | 6.178 eV |
| ▸ | S38 | A | 0.002 | 6.214 eV |
| ▸ | S39 | B | 0.218 | 6.232 eV |
| ▸ | S40 | A | 0.010 | 6.284 eV |
| ▸ | S41 | B | 0.937 | 6.318 eV |
| ▸ | S42 | A | 0.002 | 6.357 eV |
| ▸ | S43 | B | 0.678 | 6.429 eV |
| ▸ | S44 | A | 0.000 | 6.466 eV |
| ▸ | S45 | A | 0.003 | 6.476 eV |
| ▸ | S46 | B | 1.176 | 6.523 eV |
| ▸ | S47 | A | 0.003 | 6.565 eV |
| ▸ | S48 | B | 0.019 | 6.565 eV |
| ▸ | S49 | A | 0.032 | 6.578 eV |
| ▸ | S50 | A | 0.018 | 6.593 eV |
| ▸ | S51 | B | 0.296 | 6.595 eV |
| ▸ | S52 | A | 0.001 | 6.674 eV |
| ▸ | S53 | B | 0.220 | 6.677 eV |
| ▸ | S54 | B | 0.041 | 6.704 eV |
| ▸ | S55 | A | 0.004 | 6.721 eV |
| ▸ | S56 | B | 0.093 | 6.750 eV |
| ▸ | S57 | A | 0.000 | 6.756 eV |
| ▸ | S58 | A | 0.047 | 6.806 eV |
| ▸ | S59 | B | 0.013 | 6.820 eV |
| ▸ | S60 | B | 0.166 | 6.860 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39686.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:28:02
Added 2026-09-14 07:32:18
Legacy ID None
System
Full Name Dibenzo[jk,uv]dinaphtho[2,1,8,7-defg:2',1',8',7'-opqr]pentacene
Short Name CID136011
PubChem CID 136011
Formula C38H18
Mass 474.6 u
Point Group C2
Orientation xy
Aliases
Dibenzo(jk,uv)dinaphtho(2,1,8,7-defg:2',1',8',7'-opqr)pentacene
Dibenzo[jk,uv]dinaphtho(2,1,8,7-defg:2',1',8',7'-opqr)pentacene
undecacyclo[20.16.0.0^{2,7}.0^{3,20}.0^{4,17}.0^{5,14}.0^{6,11}.0^{21,26}.0^{23,36}.0^{24,33}.0^{25,30}]octatriaconta-1,3(20),4(17),5(14),6(11),7,9,12,15,18,21,23(36),24(33),25(30),26,28,31,34,37-nonadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1859 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix