TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.173 | 3.052 eV |
| ▸ | S2 | — | 0.013 | 3.125 eV |
| ▸ | S3 | — | 0.390 | 3.724 eV |
| ▸ | S4 | — | 0.246 | 3.907 eV |
| ▸ | S5 | — | 0.003 | 4.009 eV |
| ▸ | S6 | — | 0.332 | 4.057 eV |
| ▸ | S7 | — | 0.170 | 4.137 eV |
| ▸ | S8 | — | 0.048 | 4.204 eV |
| ▸ | S9 | — | 0.065 | 4.217 eV |
| ▸ | S10 | — | 0.187 | 4.359 eV |
| ▸ | S11 | — | 0.054 | 4.518 eV |
| ▸ | S12 | — | 0.080 | 4.530 eV |
| ▸ | S13 | — | 0.064 | 4.662 eV |
| ▸ | S14 | — | 0.021 | 4.691 eV |
| ▸ | S15 | — | 0.008 | 4.699 eV |
| ▸ | S16 | — | 0.190 | 4.799 eV |
| ▸ | S17 | — | 0.257 | 4.853 eV |
| ▸ | S18 | — | 0.033 | 4.906 eV |
| ▸ | S19 | — | 0.161 | 5.005 eV |
| ▸ | S20 | — | 0.184 | 5.054 eV |
| ▸ | S21 | — | 0.288 | 5.172 eV |
| ▸ | S22 | — | 0.241 | 5.227 eV |
| ▸ | S23 | — | 0.090 | 5.282 eV |
| ▸ | S24 | — | 0.026 | 5.309 eV |
| ▸ | S25 | — | 0.141 | 5.365 eV |
| ▸ | S26 | — | 0.049 | 5.377 eV |
| ▸ | S27 | — | 0.045 | 5.396 eV |
| ▸ | S28 | — | 0.185 | 5.493 eV |
| ▸ | S29 | — | 0.038 | 5.537 eV |
| ▸ | S30 | — | 0.006 | 5.561 eV |
| ▸ | S31 | — | 0.002 | 5.581 eV |
| ▸ | S32 | — | 0.021 | 5.661 eV |
| ▸ | S33 | — | 0.095 | 5.693 eV |
| ▸ | S34 | — | 0.081 | 5.756 eV |
| ▸ | S35 | — | 0.067 | 5.809 eV |
| ▸ | S36 | — | 0.056 | 5.887 eV |
| ▸ | S37 | — | 0.240 | 5.916 eV |
| ▸ | S38 | — | 0.049 | 5.933 eV |
| ▸ | S39 | — | 0.019 | 5.951 eV |
| ▸ | S40 | — | 0.109 | 5.972 eV |
| ▸ | S41 | — | 0.045 | 5.988 eV |
| ▸ | S42 | — | 0.297 | 6.017 eV |
| ▸ | S43 | — | 0.097 | 6.075 eV |
| ▸ | S44 | — | 0.066 | 6.087 eV |
| ▸ | S45 | — | 0.207 | 6.120 eV |
| ▸ | S46 | — | 0.017 | 6.150 eV |
| ▸ | S47 | — | 0.633 | 6.184 eV |
| ▸ | S48 | — | 0.069 | 6.254 eV |
| ▸ | S49 | — | 0.080 | 6.265 eV |
| ▸ | S50 | — | 0.108 | 6.320 eV |
| ▸ | S51 | — | 0.029 | 6.337 eV |
| ▸ | S52 | — | 0.094 | 6.347 eV |
| ▸ | S53 | — | 0.079 | 6.361 eV |
| ▸ | S54 | — | 0.109 | 6.432 eV |
| ▸ | S55 | — | 0.023 | 6.473 eV |
| ▸ | S56 | — | 0.008 | 6.491 eV |
| ▸ | S57 | — | 0.105 | 6.519 eV |
| ▸ | S58 | — | 0.128 | 6.534 eV |
| ▸ | S59 | — | 0.013 | 6.575 eV |
| ▸ | S60 | — | 0.039 | 6.600 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48717.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:06:42
Added 2026-09-15 11:00:21
Legacy ID None
System
Full Name 4,10-Diazaundecacyclo[28.6.2.0^{2,6}.0^{7,35}.0^{8,12}.0^{13,34}.0^{14,19}.0^{20,33}.0^{21,26}.0^{27,32}.0^{31,36}]octatriaconta-1(36),2(6),7(35),8(12),13(34),14,16,18,20(33),21,23,25,27(32),28,30,37-hexadecaene-3,5,9,11-tetrone
Short Name CID91589975
PubChem CID 91589975
Formula C36H14N2O4
Mass 538.5 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2331 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix