TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.324 | 3.095 eV |
| ▸ | S2 | — | 0.001 | 3.182 eV |
| ▸ | S3 | — | 0.076 | 3.817 eV |
| ▸ | S4 | — | 0.307 | 3.905 eV |
| ▸ | S5 | — | 0.211 | 4.054 eV |
| ▸ | S6 | — | 1.555 | 4.105 eV |
| ▸ | S7 | — | 0.125 | 4.175 eV |
| ▸ | S8 | — | 0.285 | 4.212 eV |
| ▸ | S9 | — | 0.239 | 4.267 eV |
| ▸ | S10 | — | 0.074 | 4.318 eV |
| ▸ | S11 | — | 0.112 | 4.454 eV |
| ▸ | S12 | — | 0.435 | 4.509 eV |
| ▸ | S13 | — | 0.031 | 4.670 eV |
| ▸ | S14 | — | 0.026 | 4.702 eV |
| ▸ | S15 | — | 0.337 | 4.806 eV |
| ▸ | S16 | — | 0.039 | 4.875 eV |
| ▸ | S17 | — | 0.176 | 4.908 eV |
| ▸ | S18 | — | 0.091 | 4.951 eV |
| ▸ | S19 | — | 0.098 | 5.000 eV |
| ▸ | S20 | — | 0.054 | 5.079 eV |
| ▸ | S21 | — | 0.019 | 5.094 eV |
| ▸ | S22 | — | 0.050 | 5.134 eV |
| ▸ | S23 | — | 0.050 | 5.147 eV |
| ▸ | S24 | — | 0.170 | 5.202 eV |
| ▸ | S25 | — | 0.048 | 5.244 eV |
| ▸ | S26 | — | 0.006 | 5.271 eV |
| ▸ | S27 | — | 0.062 | 5.308 eV |
| ▸ | S28 | — | 0.011 | 5.375 eV |
| ▸ | S29 | — | 0.031 | 5.397 eV |
| ▸ | S30 | — | 0.179 | 5.460 eV |
| ▸ | S31 | — | 0.043 | 5.502 eV |
| ▸ | S32 | — | 0.047 | 5.532 eV |
| ▸ | S33 | — | 0.784 | 5.579 eV |
| ▸ | S34 | — | 0.047 | 5.621 eV |
| ▸ | S35 | — | 0.142 | 5.637 eV |
| ▸ | S36 | — | 0.261 | 5.679 eV |
| ▸ | S37 | — | 0.046 | 5.691 eV |
| ▸ | S38 | — | 0.096 | 5.762 eV |
| ▸ | S39 | — | 0.018 | 5.804 eV |
| ▸ | S40 | — | 0.207 | 5.816 eV |
| ▸ | S41 | — | 0.563 | 5.845 eV |
| ▸ | S42 | — | 0.240 | 5.914 eV |
| ▸ | S43 | — | 0.047 | 5.923 eV |
| ▸ | S44 | — | 0.064 | 5.982 eV |
| ▸ | S45 | — | 0.005 | 5.986 eV |
| ▸ | S46 | — | 0.020 | 6.036 eV |
| ▸ | S47 | — | 0.112 | 6.043 eV |
| ▸ | S48 | — | 0.024 | 6.070 eV |
| ▸ | S49 | — | 0.117 | 6.086 eV |
| ▸ | S50 | — | 0.082 | 6.121 eV |
| ▸ | S51 | — | 0.011 | 6.149 eV |
| ▸ | S52 | — | 0.099 | 6.197 eV |
| ▸ | S53 | — | 0.012 | 6.201 eV |
| ▸ | S54 | — | 0.191 | 6.255 eV |
| ▸ | S55 | — | 0.398 | 6.266 eV |
| ▸ | S56 | — | 0.009 | 6.313 eV |
| ▸ | S57 | — | 0.244 | 6.339 eV |
| ▸ | S58 | — | 0.066 | 6.346 eV |
| ▸ | S59 | — | 0.079 | 6.365 eV |
| ▸ | S60 | — | 0.142 | 6.376 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50120.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 06:30:45
Added 2026-09-15 11:41:06
Legacy ID None
System
Full Name Tetradecacyclo[34.10.2.0^{2,7}.0^{8,45}.0^{10,43}.0^{11,16}.0^{17,42}.0^{18,23}.0^{24,41}.0^{25,30}.0^{31,40}.0^{33,38}.0^{37,46}.0^{39,44}]octatetraconta-1(46),2,4,6,8,10(43),11,13,15,17(42),18,20,22,24(41),25,27,29,31(40),32,34,36,38,44,47-tetracosaene
Short Name tetrabenzoovalene
PubChem CID 134691671
Formula C48H22
Mass 598.7 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 |
|---|---|---|---|---|---|---|---|
| 2374 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix