TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.030 | 3.343 eV |
| ▸ | S2 | — | 0.427 | 3.403 eV |
| ▸ | S3 | — | 0.000 | 3.895 eV |
| ▸ | S4 | — | 1.043 | 3.981 eV |
| ▸ | S5 | — | 0.141 | 4.223 eV |
| ▸ | S6 | — | 0.693 | 4.329 eV |
| ▸ | S7 | — | 0.991 | 4.459 eV |
| ▸ | S8 | — | 0.043 | 4.564 eV |
| ▸ | S9 | — | 0.061 | 4.634 eV |
| ▸ | S10 | — | 0.028 | 4.670 eV |
| ▸ | S11 | — | 0.010 | 4.812 eV |
| ▸ | S12 | — | 0.012 | 4.891 eV |
| ▸ | S13 | — | 0.106 | 4.938 eV |
| ▸ | S14 | — | 0.303 | 4.993 eV |
| ▸ | S15 | — | 0.291 | 5.047 eV |
| ▸ | S16 | — | 0.001 | 5.084 eV |
| ▸ | S17 | — | 0.031 | 5.133 eV |
| ▸ | S18 | — | 0.260 | 5.163 eV |
| ▸ | S19 | — | 0.130 | 5.305 eV |
| ▸ | S20 | — | 0.019 | 5.356 eV |
| ▸ | S21 | — | 0.017 | 5.433 eV |
| ▸ | S22 | — | 0.088 | 5.476 eV |
| ▸ | S23 | — | 0.084 | 5.541 eV |
| ▸ | S24 | — | 0.231 | 5.632 eV |
| ▸ | S25 | — | 0.236 | 5.688 eV |
| ▸ | S26 | — | 0.068 | 5.745 eV |
| ▸ | S27 | — | 0.049 | 5.819 eV |
| ▸ | S28 | — | 0.018 | 5.852 eV |
| ▸ | S29 | — | 0.001 | 5.891 eV |
| ▸ | S30 | — | 0.077 | 5.955 eV |
| ▸ | S31 | — | 0.009 | 5.988 eV |
| ▸ | S32 | — | 0.218 | 6.059 eV |
| ▸ | S33 | — | 0.018 | 6.121 eV |
| ▸ | S34 | — | 0.031 | 6.158 eV |
| ▸ | S35 | — | 0.005 | 6.173 eV |
| ▸ | S36 | — | 0.345 | 6.206 eV |
| ▸ | S37 | — | 0.168 | 6.231 eV |
| ▸ | S38 | — | 0.068 | 6.275 eV |
| ▸ | S39 | — | 0.002 | 6.305 eV |
| ▸ | S40 | — | 0.227 | 6.348 eV |
| ▸ | S41 | — | 0.056 | 6.384 eV |
| ▸ | S42 | — | 0.019 | 6.421 eV |
| ▸ | S43 | — | 0.006 | 6.485 eV |
| ▸ | S44 | — | 0.002 | 6.517 eV |
| ▸ | S45 | — | 0.125 | 6.555 eV |
| ▸ | S46 | — | 0.004 | 6.578 eV |
| ▸ | S47 | — | 0.017 | 6.626 eV |
| ▸ | S48 | — | 0.026 | 6.628 eV |
| ▸ | S49 | — | 0.028 | 6.651 eV |
| ▸ | S50 | — | 0.413 | 6.660 eV |
| ▸ | S51 | — | 0.125 | 6.694 eV |
| ▸ | S52 | — | 0.225 | 6.725 eV |
| ▸ | S53 | — | 0.334 | 6.741 eV |
| ▸ | S54 | — | 0.073 | 6.769 eV |
| ▸ | S55 | — | 0.027 | 6.773 eV |
| ▸ | S56 | — | 0.101 | 6.796 eV |
| ▸ | S57 | — | 0.024 | 6.848 eV |
| ▸ | S58 | — | 0.034 | 6.849 eV |
| ▸ | S59 | — | 0.005 | 6.875 eV |
| ▸ | S60 | — | 0.109 | 6.905 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39686.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:47:05
Added 2026-09-14 09:13:18
Legacy ID None
System
Full Name Undecacyclo[26.6.2.2^{3,10}.0^{2,23}.0^{4,9}.0^{5,22}.0^{6,19}.0^{7,16}.0^{8,13}.0^{25,35}.0^{32,36}]octatriaconta-1(35),2,4,6(19),7(16),8(13),9,11,14,17,20,22,24,26,28(36),29,31,33,37-nonadecaene
Short Name pyrenocoronene
PubChem CID 129694972
Formula C38H18
Mass 474.6 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2069 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix