TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.251 | 3.264 eV |
| ▸ | S2 | A' | 0.116 | 3.629 eV |
| ▸ | S3 | A' | 0.029 | 4.046 eV |
| ▸ | S4 | A' | 0.072 | 4.628 eV |
| ▸ | S5 | A' | 0.009 | 4.902 eV |
| ▸ | S6 | A" | 0.000 | 4.994 eV |
| ▸ | S7 | A' | 0.585 | 5.211 eV |
| ▸ | S8 | A' | 0.197 | 5.244 eV |
| ▸ | S9 | A' | 0.158 | 5.301 eV |
| ▸ | S10 | A" | 0.000 | 5.335 eV |
| ▸ | S11 | A' | 0.085 | 5.498 eV |
| ▸ | S12 | A' | 0.081 | 5.517 eV |
| ▸ | S13 | A" | 0.000 | 5.548 eV |
| ▸ | S14 | A' | 0.627 | 5.736 eV |
| ▸ | S15 | A' | 0.461 | 5.755 eV |
| ▸ | S16 | A" | 0.001 | 6.034 eV |
| ▸ | S17 | A' | 0.232 | 6.069 eV |
| ▸ | S18 | A' | 0.041 | 6.249 eV |
| ▸ | S19 | A" | 0.000 | 6.273 eV |
| ▸ | S20 | A' | 0.632 | 6.306 eV |
| ▸ | S21 | A' | 0.008 | 6.364 eV |
| ▸ | S22 | A' | 0.127 | 6.425 eV |
| ▸ | S23 | A' | 0.021 | 6.509 eV |
| ▸ | S24 | A' | 0.149 | 6.601 eV |
| ▸ | S25 | A" | 0.000 | 6.685 eV |
| ▸ | S26 | A' | 0.034 | 6.709 eV |
| ▸ | S27 | A" | 0.000 | 6.753 eV |
| ▸ | S28 | A" | 0.000 | 6.774 eV |
| ▸ | S29 | A' | 0.221 | 6.807 eV |
| ▸ | S30 | A" | 0.018 | 6.817 eV |
| ▸ | S31 | A" | 0.001 | 6.854 eV |
| ▸ | S32 | A" | 0.000 | 6.875 eV |
| ▸ | S33 | A' | 0.375 | 6.894 eV |
| ▸ | S34 | A" | 0.005 | 6.919 eV |
| ▸ | S35 | A' | 0.194 | 6.935 eV |
| ▸ | S36 | A' | 0.633 | 7.021 eV |
| ▸ | S37 | A" | 0.000 | 7.071 eV |
| ▸ | S38 | A' | 0.007 | 7.090 eV |
| ▸ | S39 | A' | 0.636 | 7.180 eV |
| ▸ | S40 | A" | 0.071 | 7.194 eV |
| ▸ | S41 | A' | 0.041 | 7.201 eV |
| ▸ | S42 | A" | 0.008 | 7.253 eV |
| ▸ | S43 | A' | 0.515 | 7.382 eV |
| ▸ | S44 | A" | 0.000 | 7.383 eV |
| ▸ | S45 | A" | 0.004 | 7.404 eV |
| ▸ | S46 | A' | 0.148 | 7.409 eV |
| ▸ | S47 | A' | 0.065 | 7.532 eV |
| ▸ | S48 | A" | 0.001 | 7.548 eV |
| ▸ | S49 | A" | 0.002 | 7.574 eV |
| ▸ | S50 | A' | 0.052 | 7.575 eV |
| ▸ | S51 | A" | 0.178 | 7.609 eV |
| ▸ | S52 | A' | 0.104 | 7.658 eV |
| ▸ | S53 | A" | 0.047 | 7.674 eV |
| ▸ | S54 | A' | 0.166 | 7.678 eV |
| ▸ | S55 | A" | 0.011 | 7.688 eV |
| ▸ | S56 | A" | 0.040 | 7.706 eV |
| ▸ | S57 | A' | 0.152 | 7.740 eV |
| ▸ | S58 | A" | 0.008 | 7.765 eV |
| ▸ | S59 | A" | 0.005 | 7.792 eV |
| ▸ | S60 | A" | 0.023 | 7.804 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:48:57
Added 2026-09-10 20:43:33
Legacy ID None
System
Full Name 13-Phenylpentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
Short Name CID263832
PubChem CID 263832
Formula C26H16
Mass 328.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1515 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix