TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.671 | 2.260 eV |
| ▸ | S2 | A' | 0.696 | 2.354 eV |
| ▸ | S3 | A" | 0.000 | 3.027 eV |
| ▸ | S4 | A' | 0.143 | 3.720 eV |
| ▸ | S5 | A' | 0.000 | 3.723 eV |
| ▸ | S6 | A' | 0.035 | 4.066 eV |
| ▸ | S7 | A" | 0.000 | 4.120 eV |
| ▸ | S8 | A' | 0.125 | 4.133 eV |
| ▸ | S9 | A" | 0.000 | 4.142 eV |
| ▸ | S10 | A' | 0.030 | 4.214 eV |
| ▸ | S11 | A' | 0.019 | 4.257 eV |
| ▸ | S12 | A" | 0.001 | 4.264 eV |
| ▸ | S13 | A" | 0.003 | 4.381 eV |
| ▸ | S14 | A' | 0.084 | 4.403 eV |
| ▸ | S15 | A" | 0.002 | 4.414 eV |
| ▸ | S16 | A' | 0.030 | 4.417 eV |
| ▸ | S17 | A' | 0.250 | 4.435 eV |
| ▸ | S18 | A' | 0.447 | 4.467 eV |
| ▸ | S19 | A" | 0.000 | 4.512 eV |
| ▸ | S20 | A' | 0.857 | 4.537 eV |
| ▸ | S21 | A" | 0.001 | 4.567 eV |
| ▸ | S22 | A' | 0.092 | 4.573 eV |
| ▸ | S23 | A' | 0.519 | 4.590 eV |
| ▸ | S24 | A" | 0.000 | 4.614 eV |
| ▸ | S25 | A' | 1.258 | 4.621 eV |
| ▸ | S26 | A" | 0.001 | 4.631 eV |
| ▸ | S27 | A' | 0.094 | 4.662 eV |
| ▸ | S28 | A" | 0.001 | 4.666 eV |
| ▸ | S29 | A' | 0.076 | 4.692 eV |
| ▸ | S30 | A' | 0.614 | 4.721 eV |
| ▸ | S31 | A' | 0.141 | 4.750 eV |
| ▸ | S32 | A' | 0.048 | 4.848 eV |
| ▸ | S33 | A" | 0.000 | 4.896 eV |
| ▸ | S34 | A' | 0.123 | 4.937 eV |
| ▸ | S35 | A' | 0.198 | 5.030 eV |
| ▸ | S36 | A" | 0.001 | 5.084 eV |
| ▸ | S37 | A" | 0.000 | 5.176 eV |
| ▸ | S38 | A' | 0.219 | 5.179 eV |
| ▸ | S39 | A" | 0.000 | 5.232 eV |
| ▸ | S40 | A' | 0.223 | 5.281 eV |
| ▸ | S41 | A' | 0.210 | 5.381 eV |
| ▸ | S42 | A" | 0.000 | 5.415 eV |
| ▸ | S43 | A" | 0.000 | 5.523 eV |
| ▸ | S44 | A' | 0.015 | 5.708 eV |
| ▸ | S45 | A' | 0.047 | 5.751 eV |
| ▸ | S46 | A' | 0.004 | 5.849 eV |
| ▸ | S47 | A' | 0.006 | 5.948 eV |
| ▸ | S48 | A" | 0.000 | 5.958 eV |
| ▸ | S49 | A" | 0.001 | 6.018 eV |
| ▸ | S50 | A' | 0.017 | 6.068 eV |
| ▸ | S51 | A' | 0.005 | 6.118 eV |
| ▸ | S52 | A" | 0.000 | 6.126 eV |
| ▸ | S53 | A' | 0.011 | 6.149 eV |
| ▸ | S54 | A' | 0.059 | 6.237 eV |
| ▸ | S55 | A' | 0.050 | 6.264 eV |
| ▸ | S56 | A" | 0.000 | 6.302 eV |
| ▸ | S57 | A" | 0.000 | 6.342 eV |
| ▸ | S58 | A' | 0.095 | 6.382 eV |
| ▸ | S59 | A' | 0.120 | 6.413 eV |
| ▸ | S60 | A' | 0.069 | 6.441 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45346.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:36:12
Added 2026-09-15 11:28:03
Legacy ID None
System
Full Name 2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-octadecaen-7-yne
Short Name dehydrophthalocyanine
PubChem CID 129638085
Formula C32H16N8
Mass 512.5 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2359 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix