TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.559 | 1.932 eV |
| ▸ | S2 | A" | 0.483 | 2.064 eV |
| ▸ | S3 | A' | 0.015 | 2.805 eV |
| ▸ | S4 | A' | 0.058 | 2.819 eV |
| ▸ | S5 | A' | 0.036 | 2.888 eV |
| ▸ | S6 | A" | 0.008 | 3.049 eV |
| ▸ | S7 | A' | 0.017 | 3.076 eV |
| ▸ | S8 | A' | 0.017 | 3.143 eV |
| ▸ | S9 | A' | 0.108 | 3.286 eV |
| ▸ | S10 | A" | 0.000 | 3.323 eV |
| ▸ | S11 | A' | 0.298 | 3.423 eV |
| ▸ | S12 | A" | 0.005 | 3.529 eV |
| ▸ | S13 | A' | 0.119 | 3.636 eV |
| ▸ | S14 | A' | 2.475 | 3.646 eV |
| ▸ | S15 | A" | 0.052 | 3.746 eV |
| ▸ | S16 | A' | 0.028 | 3.747 eV |
| ▸ | S17 | A' | 0.008 | 3.815 eV |
| ▸ | S18 | A" | 0.091 | 3.940 eV |
| ▸ | S19 | A' | 0.007 | 4.021 eV |
| ▸ | S20 | A' | 0.045 | 4.038 eV |
| ▸ | S21 | A" | 0.365 | 4.089 eV |
| ▸ | S22 | A' | 0.045 | 4.104 eV |
| ▸ | S23 | A" | 0.000 | 4.156 eV |
| ▸ | S24 | A' | 0.012 | 4.170 eV |
| ▸ | S25 | A' | 0.026 | 4.203 eV |
| ▸ | S26 | A" | 0.036 | 4.217 eV |
| ▸ | S27 | A' | 0.018 | 4.283 eV |
| ▸ | S28 | A' | 0.042 | 4.328 eV |
| ▸ | S29 | A" | 0.105 | 4.337 eV |
| ▸ | S30 | A' | 0.068 | 4.369 eV |
| ▸ | S31 | A" | 0.013 | 4.370 eV |
| ▸ | S32 | A" | 0.118 | 4.389 eV |
| ▸ | S33 | A' | 0.121 | 4.417 eV |
| ▸ | S34 | A' | 0.123 | 4.439 eV |
| ▸ | S35 | A" | 0.024 | 4.447 eV |
| ▸ | S36 | A' | 0.003 | 4.462 eV |
| ▸ | S37 | A" | 0.393 | 4.476 eV |
| ▸ | S38 | A' | 0.005 | 4.484 eV |
| ▸ | S39 | A" | 0.166 | 4.489 eV |
| ▸ | S40 | A' | 0.496 | 4.526 eV |
| ▸ | S41 | A' | 0.077 | 4.553 eV |
| ▸ | S42 | A" | 0.177 | 4.611 eV |
| ▸ | S43 | A' | 0.542 | 4.625 eV |
| ▸ | S44 | A' | 0.018 | 4.685 eV |
| ▸ | S45 | A" | 0.005 | 4.705 eV |
| ▸ | S46 | A' | 0.132 | 4.723 eV |
| ▸ | S47 | A" | 0.004 | 4.738 eV |
| ▸ | S48 | A' | 2.184 | 4.779 eV |
| ▸ | S49 | A' | 0.027 | 4.838 eV |
| ▸ | S50 | A' | 0.532 | 4.856 eV |
| ▸ | S51 | A' | 0.195 | 4.906 eV |
| ▸ | S52 | A' | 0.136 | 4.912 eV |
| ▸ | S53 | A" | 0.005 | 4.949 eV |
| ▸ | S54 | A' | 0.025 | 4.984 eV |
| ▸ | S55 | A' | 0.005 | 4.995 eV |
| ▸ | S56 | A" | 0.014 | 5.012 eV |
| ▸ | S57 | A" | 0.073 | 5.041 eV |
| ▸ | S58 | A' | 0.037 | 5.054 eV |
| ▸ | S59 | A' | 0.127 | 5.066 eV |
| ▸ | S60 | A" | 0.010 | 5.114 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -80927.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 11:09:25
Added 2026-09-15 08:03:56
Legacy ID None
System
Full Name 38-(7-Octacyclo[16.16.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,33}.0^{22,31}.0^{24,29}]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenyl)-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
Short Name Octa phenyl phthalocyanine
PubChem CID 129858985
Formula C66H36N8
Mass 941.1 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2143 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix