TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 3.549 eV |
| ▸ | S2 | — | 0.063 | 3.750 eV |
| ▸ | S3 | — | 0.016 | 4.456 eV |
| ▸ | S4 | — | 0.019 | 4.574 eV |
| ▸ | S5 | — | 1.323 | 4.668 eV |
| ▸ | S6 | — | 0.421 | 4.722 eV |
| ▸ | S7 | — | 0.718 | 4.801 eV |
| ▸ | S8 | — | 0.182 | 4.927 eV |
| ▸ | S9 | — | 0.107 | 4.964 eV |
| ▸ | S10 | — | 0.002 | 5.094 eV |
| ▸ | S11 | — | 0.026 | 5.212 eV |
| ▸ | S12 | — | 0.003 | 5.291 eV |
| ▸ | S13 | — | 0.045 | 5.351 eV |
| ▸ | S14 | — | 0.025 | 5.421 eV |
| ▸ | S15 | — | 0.078 | 5.613 eV |
| ▸ | S16 | — | 0.007 | 5.761 eV |
| ▸ | S17 | — | 0.003 | 5.906 eV |
| ▸ | S18 | — | 0.080 | 5.940 eV |
| ▸ | S19 | — | 0.275 | 6.124 eV |
| ▸ | S20 | — | 0.098 | 6.164 eV |
| ▸ | S21 | — | 0.002 | 6.177 eV |
| ▸ | S22 | — | 0.032 | 6.184 eV |
| ▸ | S23 | — | 0.013 | 6.223 eV |
| ▸ | S24 | — | 0.052 | 6.296 eV |
| ▸ | S25 | — | 0.046 | 6.402 eV |
| ▸ | S26 | — | 0.010 | 6.460 eV |
| ▸ | S27 | — | 0.053 | 6.528 eV |
| ▸ | S28 | — | 0.001 | 6.575 eV |
| ▸ | S29 | — | 0.429 | 6.643 eV |
| ▸ | S30 | — | 1.099 | 6.670 eV |
| ▸ | S31 | — | 0.026 | 6.692 eV |
| ▸ | S32 | — | 0.518 | 6.734 eV |
| ▸ | S33 | — | 0.103 | 6.815 eV |
| ▸ | S34 | — | 0.010 | 6.851 eV |
| ▸ | S35 | — | 0.026 | 6.866 eV |
| ▸ | S36 | — | 0.053 | 6.893 eV |
| ▸ | S37 | — | 0.376 | 6.928 eV |
| ▸ | S38 | — | 0.025 | 6.956 eV |
| ▸ | S39 | — | 0.381 | 6.962 eV |
| ▸ | S40 | — | 0.052 | 7.003 eV |
| ▸ | S41 | — | 0.029 | 7.021 eV |
| ▸ | S42 | — | 0.301 | 7.037 eV |
| ▸ | S43 | — | 0.047 | 7.083 eV |
| ▸ | S44 | — | 0.029 | 7.140 eV |
| ▸ | S45 | — | 0.023 | 7.155 eV |
| ▸ | S46 | — | 0.003 | 7.181 eV |
| ▸ | S47 | — | 0.246 | 7.201 eV |
| ▸ | S48 | — | 0.119 | 7.273 eV |
| ▸ | S49 | — | 0.001 | 7.309 eV |
| ▸ | S50 | — | 0.023 | 7.328 eV |
| ▸ | S51 | — | 0.057 | 7.370 eV |
| ▸ | S52 | — | 0.067 | 7.389 eV |
| ▸ | S53 | — | 0.304 | 7.419 eV |
| ▸ | S54 | — | 0.001 | 7.425 eV |
| ▸ | S55 | — | 0.170 | 7.444 eV |
| ▸ | S56 | — | 0.007 | 7.484 eV |
| ▸ | S57 | — | 0.029 | 7.506 eV |
| ▸ | S58 | — | 0.011 | 7.529 eV |
| ▸ | S59 | — | 0.006 | 7.540 eV |
| ▸ | S60 | — | 0.134 | 7.580 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30321.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:43:41
Added 2026-09-14 07:25:51
Legacy ID None
System
Full Name 9-Methyloctacyclo[18.6.2.0^{2,7}.0^{8,25}.0^{11,24}.0^{14,23}.0^{17,22}.0^{21,26}]octacosa-1(26),2,4,6,8(25),9,11(24),12,14(23),15,17(22),18,20,27-tetradecaene
Short Name Methyl benzcoronene
PubChem CID 129694992
Formula C29H16
Mass 364.4 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 |
|---|---|---|---|---|---|---|---|
| 1847 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix