TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.086 | 3.268 eV |
| ▸ | S2 | — | 0.045 | 3.412 eV |
| ▸ | S3 | — | 0.123 | 4.051 eV |
| ▸ | S4 | — | 0.551 | 4.145 eV |
| ▸ | S5 | — | 0.029 | 4.332 eV |
| ▸ | S6 | — | 0.148 | 4.478 eV |
| ▸ | S7 | — | 0.196 | 4.517 eV |
| ▸ | S8 | — | 0.020 | 4.665 eV |
| ▸ | S9 | — | 0.473 | 4.717 eV |
| ▸ | S10 | — | 0.273 | 4.767 eV |
| ▸ | S11 | — | 0.020 | 4.876 eV |
| ▸ | S12 | — | 0.163 | 4.928 eV |
| ▸ | S13 | — | 0.079 | 5.007 eV |
| ▸ | S14 | — | 0.319 | 5.069 eV |
| ▸ | S15 | — | 0.211 | 5.185 eV |
| ▸ | S16 | — | 0.156 | 5.227 eV |
| ▸ | S17 | — | 0.107 | 5.377 eV |
| ▸ | S18 | — | 0.012 | 5.515 eV |
| ▸ | S19 | — | 0.028 | 5.590 eV |
| ▸ | S20 | — | 0.044 | 5.637 eV |
| ▸ | S21 | — | 0.111 | 5.715 eV |
| ▸ | S22 | — | 0.030 | 5.821 eV |
| ▸ | S23 | — | 0.051 | 5.850 eV |
| ▸ | S24 | — | 0.014 | 5.945 eV |
| ▸ | S25 | — | 0.302 | 5.998 eV |
| ▸ | S26 | — | 0.006 | 6.068 eV |
| ▸ | S27 | — | 0.114 | 6.117 eV |
| ▸ | S28 | — | 0.067 | 6.189 eV |
| ▸ | S29 | — | 0.067 | 6.257 eV |
| ▸ | S30 | — | 0.083 | 6.315 eV |
| ▸ | S31 | — | 0.001 | 6.360 eV |
| ▸ | S32 | — | 0.007 | 6.362 eV |
| ▸ | S33 | — | 0.005 | 6.419 eV |
| ▸ | S34 | — | 0.066 | 6.454 eV |
| ▸ | S35 | — | 0.801 | 6.498 eV |
| ▸ | S36 | — | 0.127 | 6.529 eV |
| ▸ | S37 | — | 0.015 | 6.592 eV |
| ▸ | S38 | — | 0.085 | 6.599 eV |
| ▸ | S39 | — | 0.503 | 6.666 eV |
| ▸ | S40 | — | 0.310 | 6.764 eV |
| ▸ | S41 | — | 0.251 | 6.797 eV |
| ▸ | S42 | — | 0.055 | 6.837 eV |
| ▸ | S43 | — | 0.448 | 6.844 eV |
| ▸ | S44 | — | 0.319 | 6.885 eV |
| ▸ | S45 | — | 0.056 | 6.899 eV |
| ▸ | S46 | — | 0.054 | 6.941 eV |
| ▸ | S47 | — | 0.091 | 7.016 eV |
| ▸ | S48 | — | 0.008 | 7.043 eV |
| ▸ | S49 | — | 0.035 | 7.074 eV |
| ▸ | S50 | — | 0.032 | 7.096 eV |
| ▸ | S51 | — | 0.018 | 7.155 eV |
| ▸ | S52 | — | 0.043 | 7.165 eV |
| ▸ | S53 | — | 0.188 | 7.181 eV |
| ▸ | S54 | — | 0.042 | 7.217 eV |
| ▸ | S55 | — | 0.042 | 7.232 eV |
| ▸ | S56 | — | 0.063 | 7.258 eV |
| ▸ | S57 | — | 0.141 | 7.285 eV |
| ▸ | S58 | — | 0.080 | 7.314 eV |
| ▸ | S59 | — | 0.221 | 7.325 eV |
| ▸ | S60 | — | 0.009 | 7.360 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37435.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:43:55
Added 2026-09-14 07:24:40
Legacy ID None
System
Full Name 4-Oxanonacyclo[21.6.2.0^{2,6}.0^{7,28}.0^{8,13}.0^{14,27}.0^{17,26}.0^{20,25}.0^{24,29}]hentriaconta-1(29),2(6),7(28),8,10,12,14(27),15,17(26),18,20(25),21,23,30-tetradecaene-3,5-dione
Short Name CID129672057
PubChem CID 129672057
Formula C30H12O3
Mass 420.4 u
Point Group C1
Orientation xy
Aliases Benzocoronene-dicarboxylic anhydride
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 |
|---|---|---|---|---|---|---|---|
| 1845 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix