TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 1.766 | 2.396 eV |
| ▸ | S2 | Ag | 0.000 | 2.814 eV |
| ▸ | S3 | Au | 0.200 | 3.246 eV |
| ▸ | S4 | Ag | 0.000 | 3.598 eV |
| ▸ | S5 | Ag | 0.000 | 3.811 eV |
| ▸ | S6 | Ag | 0.000 | 3.841 eV |
| ▸ | S7 | Au | 0.004 | 3.900 eV |
| ▸ | S8 | Ag | 0.000 | 4.111 eV |
| ▸ | S9 | Au | 0.074 | 4.124 eV |
| ▸ | S10 | Au | 0.161 | 4.155 eV |
| ▸ | S11 | Ag | 0.000 | 4.164 eV |
| ▸ | S12 | Au | 0.092 | 4.231 eV |
| ▸ | S13 | Ag | 0.000 | 4.289 eV |
| ▸ | S14 | Au | 0.037 | 4.318 eV |
| ▸ | S15 | Ag | 0.000 | 4.377 eV |
| ▸ | S16 | Ag | 0.000 | 4.473 eV |
| ▸ | S17 | Ag | 0.000 | 4.540 eV |
| ▸ | S18 | Au | 0.049 | 4.566 eV |
| ▸ | S19 | Ag | 0.000 | 4.579 eV |
| ▸ | S20 | Au | 0.186 | 4.681 eV |
| ▸ | S21 | Ag | 0.000 | 4.710 eV |
| ▸ | S22 | Au | 0.086 | 4.738 eV |
| ▸ | S23 | Ag | 0.000 | 4.767 eV |
| ▸ | S24 | Ag | 0.000 | 4.981 eV |
| ▸ | S25 | Au | 0.057 | 4.997 eV |
| ▸ | S26 | Au | 0.197 | 5.027 eV |
| ▸ | S27 | Au | 0.026 | 5.090 eV |
| ▸ | S28 | Ag | 0.000 | 5.249 eV |
| ▸ | S29 | Au | 0.005 | 5.257 eV |
| ▸ | S30 | Ag | 0.000 | 5.416 eV |
| ▸ | S31 | Au | 0.214 | 5.438 eV |
| ▸ | S32 | Ag | 0.000 | 5.537 eV |
| ▸ | S33 | Au | 0.518 | 5.561 eV |
| ▸ | S34 | Ag | 0.000 | 5.591 eV |
| ▸ | S35 | Au | 0.013 | 5.593 eV |
| ▸ | S36 | Au | 0.039 | 5.699 eV |
| ▸ | S37 | Ag | 0.000 | 5.710 eV |
| ▸ | S38 | Au | 0.347 | 5.742 eV |
| ▸ | S39 | Ag | 0.000 | 5.760 eV |
| ▸ | S40 | Ag | 0.000 | 5.791 eV |
| ▸ | S41 | Ag | 0.000 | 5.819 eV |
| ▸ | S42 | Au | 0.043 | 5.820 eV |
| ▸ | S43 | Ag | 0.000 | 5.846 eV |
| ▸ | S44 | Au | 0.791 | 5.872 eV |
| ▸ | S45 | Ag | 0.000 | 5.904 eV |
| ▸ | S46 | Au | 0.180 | 5.906 eV |
| ▸ | S47 | Au | 0.071 | 5.933 eV |
| ▸ | S48 | Ag | 0.000 | 5.947 eV |
| ▸ | S49 | Au | 0.074 | 5.951 eV |
| ▸ | S50 | Ag | 0.000 | 5.968 eV |
| ▸ | S51 | Au | 0.248 | 6.002 eV |
| ▸ | S52 | Ag | 0.000 | 6.037 eV |
| ▸ | S53 | Au | 0.229 | 6.098 eV |
| ▸ | S54 | Ag | 0.000 | 6.100 eV |
| ▸ | S55 | Au | 0.202 | 6.128 eV |
| ▸ | S56 | Ag | 0.000 | 6.225 eV |
| ▸ | S57 | Au | 0.026 | 6.233 eV |
| ▸ | S58 | Au | 0.262 | 6.248 eV |
| ▸ | S59 | Ag | 0.000 | 6.283 eV |
| ▸ | S60 | Ag | 0.000 | 6.309 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -55994.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 10:00:15
Added 2026-09-15 09:46:17
Legacy ID None
System
Full Name Anthra[2'',1'',9'':4,5,6;6'',5'',10'':4',5',6']diisoquino[2,1-a:2',1'-a']diperimidine-12,25-dione
Short Name CID15440738
PubChem CID 15440738
Formula C44H20N4O2
Mass 636.7 u
Point Group Ci
Orientation xy
Aliases
7,17,28,38-tetrazatridecacyclo[24.16.2.2^{2,5}.1^{8,12}.1^{29,33}.0^{3,22}.0^{4,19}.0^{6,17}.0^{23,43}.0^{27,38}.0^{40,44}.0^{16,46}.0^{37,45}]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione
Perimidino[1''',2''':2'',3'']isoquinolino[4'',5'',6'':6',5',10']anthra[2',1',9':4,5,6]isoquinolino[2,3-a]perimidine-12,25-dione
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 |
|---|---|---|---|---|---|---|---|
| 2256 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix