TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.001 | 3.266 eV |
| ▸ | S2 | B3 | 0.035 | 3.405 eV |
| ▸ | S3 | A | 0.000 | 3.658 eV |
| ▸ | S4 | B1 | 0.016 | 3.782 eV |
| ▸ | S5 | A | 0.000 | 3.969 eV |
| ▸ | S6 | B1 | 0.090 | 4.028 eV |
| ▸ | S7 | B2 | 1.785 | 4.089 eV |
| ▸ | S8 | B3 | 1.691 | 4.101 eV |
| ▸ | S9 | B3 | 0.065 | 4.370 eV |
| ▸ | S10 | B1 | 0.000 | 4.495 eV |
| ▸ | S11 | A | 0.000 | 4.561 eV |
| ▸ | S12 | B2 | 0.018 | 4.601 eV |
| ▸ | S13 | B3 | 0.050 | 4.652 eV |
| ▸ | S14 | A | 0.000 | 4.800 eV |
| ▸ | S15 | B1 | 0.007 | 4.857 eV |
| ▸ | S16 | B2 | 0.171 | 4.946 eV |
| ▸ | S17 | B1 | 0.004 | 4.991 eV |
| ▸ | S18 | B1 | 0.000 | 5.017 eV |
| ▸ | S19 | A | 0.000 | 5.018 eV |
| ▸ | S20 | B3 | 0.178 | 5.040 eV |
| ▸ | S21 | B1 | 0.122 | 5.197 eV |
| ▸ | S22 | B2 | 0.001 | 5.266 eV |
| ▸ | S23 | A | 0.000 | 5.270 eV |
| ▸ | S24 | B3 | 0.035 | 5.299 eV |
| ▸ | S25 | B1 | 0.235 | 5.307 eV |
| ▸ | S26 | A | 0.000 | 5.317 eV |
| ▸ | S27 | B3 | 0.415 | 5.321 eV |
| ▸ | S28 | B2 | 0.874 | 5.341 eV |
| ▸ | S29 | B1 | 0.016 | 5.358 eV |
| ▸ | S30 | B1 | 0.012 | 5.382 eV |
| ▸ | S31 | B2 | 0.010 | 5.398 eV |
| ▸ | S32 | A | 0.000 | 5.400 eV |
| ▸ | S33 | B2 | 0.172 | 5.453 eV |
| ▸ | S34 | B1 | 0.060 | 5.468 eV |
| ▸ | S35 | A | 0.000 | 5.508 eV |
| ▸ | S36 | B2 | 0.059 | 5.511 eV |
| ▸ | S37 | A | 0.000 | 5.556 eV |
| ▸ | S38 | B3 | 0.196 | 5.565 eV |
| ▸ | S39 | B2 | 0.196 | 5.583 eV |
| ▸ | S40 | B3 | 0.310 | 5.616 eV |
| ▸ | S41 | B3 | 0.010 | 5.743 eV |
| ▸ | S42 | B2 | 0.063 | 5.749 eV |
| ▸ | S43 | B3 | 0.021 | 5.780 eV |
| ▸ | S44 | B1 | 0.002 | 5.792 eV |
| ▸ | S45 | A | 0.000 | 5.805 eV |
| ▸ | S46 | B1 | 0.003 | 5.887 eV |
| ▸ | S47 | A | 0.000 | 5.934 eV |
| ▸ | S48 | A | 0.000 | 6.053 eV |
| ▸ | S49 | B1 | 0.006 | 6.072 eV |
| ▸ | S50 | B2 | 0.208 | 6.133 eV |
| ▸ | S51 | A | 0.000 | 6.135 eV |
| ▸ | S52 | B1 | 0.005 | 6.142 eV |
| ▸ | S53 | B3 | 0.057 | 6.195 eV |
| ▸ | S54 | B2 | 0.012 | 6.199 eV |
| ▸ | S55 | B2 | 0.034 | 6.238 eV |
| ▸ | S56 | B3 | 0.153 | 6.245 eV |
| ▸ | S57 | B2 | 0.270 | 6.294 eV |
| ▸ | S58 | B1 | 0.001 | 6.307 eV |
| ▸ | S59 | B3 | 0.191 | 6.341 eV |
| ▸ | S60 | B3 | 0.144 | 6.363 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50151.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:53:03
Added 2026-09-15 11:34:15
Legacy ID None
System
Full Name Hexabenzo[a,d,g,j,m,p]coronene
Short Name hexabenzo(a,d,g,j,m,p)coronene
PubChem CID 66107
Formula C48H24
Mass 600.7 u
Point Group D2
Orientation xy
Aliases tridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
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 |
|---|---|---|---|---|---|---|---|
| 2366 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix