TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.152 | 3.202 eV |
| ▸ | S2 | — | 0.011 | 3.469 eV |
| ▸ | S3 | — | 0.438 | 4.121 eV |
| ▸ | S4 | — | 0.083 | 4.194 eV |
| ▸ | S5 | — | 0.223 | 4.407 eV |
| ▸ | S6 | — | 0.195 | 4.628 eV |
| ▸ | S7 | — | 0.277 | 4.738 eV |
| ▸ | S8 | — | 0.143 | 4.782 eV |
| ▸ | S9 | — | 0.043 | 4.867 eV |
| ▸ | S10 | — | 0.074 | 4.939 eV |
| ▸ | S11 | — | 0.224 | 5.073 eV |
| ▸ | S12 | — | 0.213 | 5.206 eV |
| ▸ | S13 | — | 0.117 | 5.408 eV |
| ▸ | S14 | — | 0.148 | 5.502 eV |
| ▸ | S15 | — | 0.040 | 5.559 eV |
| ▸ | S16 | — | 0.016 | 5.659 eV |
| ▸ | S17 | — | 0.144 | 5.879 eV |
| ▸ | S18 | — | 0.394 | 5.903 eV |
| ▸ | S19 | — | 0.085 | 5.931 eV |
| ▸ | S20 | — | 0.220 | 6.042 eV |
| ▸ | S21 | — | 0.014 | 6.090 eV |
| ▸ | S22 | — | 0.091 | 6.164 eV |
| ▸ | S23 | — | 0.059 | 6.209 eV |
| ▸ | S24 | — | 0.050 | 6.339 eV |
| ▸ | S25 | — | 0.010 | 6.404 eV |
| ▸ | S26 | — | 0.013 | 6.439 eV |
| ▸ | S27 | — | 0.030 | 6.482 eV |
| ▸ | S28 | — | 0.138 | 6.567 eV |
| ▸ | S29 | — | 0.110 | 6.594 eV |
| ▸ | S30 | — | 0.032 | 6.664 eV |
| ▸ | S31 | — | 0.030 | 6.688 eV |
| ▸ | S32 | — | 0.127 | 6.733 eV |
| ▸ | S33 | — | 0.043 | 6.751 eV |
| ▸ | S34 | — | 0.066 | 6.788 eV |
| ▸ | S35 | — | 0.013 | 6.814 eV |
| ▸ | S36 | — | 0.441 | 6.840 eV |
| ▸ | S37 | — | 0.118 | 6.927 eV |
| ▸ | S38 | — | 0.312 | 6.968 eV |
| ▸ | S39 | — | 0.175 | 7.018 eV |
| ▸ | S40 | — | 0.023 | 7.044 eV |
| ▸ | S41 | — | 0.068 | 7.069 eV |
| ▸ | S42 | — | 0.012 | 7.074 eV |
| ▸ | S43 | — | 0.183 | 7.115 eV |
| ▸ | S44 | — | 0.067 | 7.143 eV |
| ▸ | S45 | — | 0.157 | 7.187 eV |
| ▸ | S46 | — | 0.049 | 7.254 eV |
| ▸ | S47 | — | 0.011 | 7.303 eV |
| ▸ | S48 | — | 0.076 | 7.321 eV |
| ▸ | S49 | — | 0.262 | 7.367 eV |
| ▸ | S50 | — | 0.008 | 7.401 eV |
| ▸ | S51 | — | 0.084 | 7.446 eV |
| ▸ | S52 | — | 0.274 | 7.472 eV |
| ▸ | S53 | — | 0.037 | 7.500 eV |
| ▸ | S54 | — | 0.047 | 7.525 eV |
| ▸ | S55 | — | 0.018 | 7.547 eV |
| ▸ | S56 | — | 0.088 | 7.599 eV |
| ▸ | S57 | — | 0.030 | 7.611 eV |
| ▸ | S58 | — | 0.039 | 7.644 eV |
| ▸ | S59 | — | 0.010 | 7.661 eV |
| ▸ | S60 | — | 0.009 | 7.693 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27113.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:19:51
Added 2026-09-10 20:39:15
Legacy ID None
System
Full Name 6-Oxaheptacyclo[11.10.2.0^{2,8}.0^{5,7}.0^{10,24}.0^{17,25}.0^{18,23}]pentacosa-1(24),2(8),3,5(7),9,11,13(25),14,16,18,20,22-dodecaene
Short Name CID154699930
PubChem CID 154699930
Formula C24H12O
Mass 316.4 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 |
|---|---|---|---|---|---|---|---|
| 1501 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix