TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.361 | 2.548 eV |
| ▸ | S2 | A' | 0.002 | 2.794 eV |
| ▸ | S3 | A' | 0.049 | 3.208 eV |
| ▸ | S4 | A' | 0.120 | 3.631 eV |
| ▸ | S5 | A' | 0.008 | 4.012 eV |
| ▸ | S6 | A' | 0.009 | 4.268 eV |
| ▸ | S7 | A' | 0.016 | 4.370 eV |
| ▸ | S8 | A' | 0.381 | 4.569 eV |
| ▸ | S9 | A' | 0.727 | 4.777 eV |
| ▸ | S10 | A' | 0.497 | 4.890 eV |
| ▸ | S11 | A' | 0.210 | 4.937 eV |
| ▸ | S12 | A' | 0.127 | 5.059 eV |
| ▸ | S13 | A' | 0.123 | 5.129 eV |
| ▸ | S14 | A' | 0.610 | 5.360 eV |
| ▸ | S15 | A' | 0.506 | 5.381 eV |
| ▸ | S16 | A" | 0.000 | 5.527 eV |
| ▸ | S17 | A' | 0.053 | 5.542 eV |
| ▸ | S18 | A' | 0.060 | 5.607 eV |
| ▸ | S19 | A' | 0.038 | 5.685 eV |
| ▸ | S20 | A' | 0.250 | 5.700 eV |
| ▸ | S21 | A" | 0.000 | 5.739 eV |
| ▸ | S22 | A' | 0.312 | 5.811 eV |
| ▸ | S23 | A' | 0.178 | 5.955 eV |
| ▸ | S24 | A" | 0.000 | 6.034 eV |
| ▸ | S25 | A' | 0.080 | 6.083 eV |
| ▸ | S26 | A' | 0.734 | 6.195 eV |
| ▸ | S27 | A" | 0.000 | 6.212 eV |
| ▸ | S28 | A' | 0.021 | 6.247 eV |
| ▸ | S29 | A' | 0.078 | 6.272 eV |
| ▸ | S30 | A' | 0.069 | 6.298 eV |
| ▸ | S31 | A' | 0.015 | 6.367 eV |
| ▸ | S32 | A' | 0.248 | 6.448 eV |
| ▸ | S33 | A" | 0.000 | 6.458 eV |
| ▸ | S34 | A' | 0.135 | 6.478 eV |
| ▸ | S35 | A' | 0.339 | 6.580 eV |
| ▸ | S36 | A' | 0.035 | 6.664 eV |
| ▸ | S37 | A' | 0.027 | 6.675 eV |
| ▸ | S38 | A" | 0.000 | 6.679 eV |
| ▸ | S39 | A" | 0.000 | 6.686 eV |
| ▸ | S40 | A" | 0.001 | 6.789 eV |
| ▸ | S41 | A' | 0.021 | 6.810 eV |
| ▸ | S42 | A" | 0.000 | 6.828 eV |
| ▸ | S43 | A' | 0.505 | 6.884 eV |
| ▸ | S44 | A' | 0.010 | 6.908 eV |
| ▸ | S45 | A' | 0.056 | 6.947 eV |
| ▸ | S46 | A" | 0.000 | 6.997 eV |
| ▸ | S47 | A' | 0.117 | 7.037 eV |
| ▸ | S48 | A" | 0.000 | 7.077 eV |
| ▸ | S49 | A' | 0.190 | 7.079 eV |
| ▸ | S50 | A' | 0.089 | 7.117 eV |
| ▸ | S51 | A" | 0.000 | 7.128 eV |
| ▸ | S52 | A' | 0.124 | 7.153 eV |
| ▸ | S53 | A" | 0.001 | 7.184 eV |
| ▸ | S54 | A' | 0.161 | 7.206 eV |
| ▸ | S55 | A' | 0.164 | 7.221 eV |
| ▸ | S56 | A" | 0.001 | 7.288 eV |
| ▸ | S57 | A' | 0.112 | 7.288 eV |
| ▸ | S58 | A" | 0.002 | 7.316 eV |
| ▸ | S59 | A' | 0.108 | 7.331 eV |
| ▸ | S60 | A" | 0.001 | 7.348 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31356.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:07:15
Added 2026-09-14 08:43:22
Legacy ID None
System
Full Name Benzo[b]rubicene
Short Name benzo[b]rubicene
PubChem CID 633170
Formula C30H16
Mass 376.5 u
Point Group Cs
Orientation xy
Aliases
benzo(b)rubicene
octacyclo[14.12.1.1^{17,24}.0^{2,7}.0^{8,29}.0^{9,14}.0^{18,23}.0^{28,30}]triaconta-1(28),2,4,6,8(29),9,11,13,15,17(30),18,20,22,24,26-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2006 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix