TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.011 | 3.400 eV |
| ▸ | S2 | A | 0.398 | 3.429 eV |
| ▸ | S3 | A | 0.000 | 3.859 eV |
| ▸ | S4 | B | 0.000 | 4.209 eV |
| ▸ | S5 | A | 0.003 | 4.279 eV |
| ▸ | S6 | B | 1.203 | 4.301 eV |
| ▸ | S7 | B | 0.002 | 4.401 eV |
| ▸ | S8 | A | 2.423 | 4.513 eV |
| ▸ | S9 | B | 0.001 | 4.544 eV |
| ▸ | S10 | A | 0.040 | 4.671 eV |
| ▸ | S11 | A | 0.023 | 4.755 eV |
| ▸ | S12 | B | 0.026 | 4.869 eV |
| ▸ | S13 | A | 0.010 | 4.874 eV |
| ▸ | S14 | B | 0.099 | 4.914 eV |
| ▸ | S15 | A | 0.006 | 5.046 eV |
| ▸ | S16 | B | 0.121 | 5.061 eV |
| ▸ | S17 | A | 0.000 | 5.064 eV |
| ▸ | S18 | B | 0.001 | 5.254 eV |
| ▸ | S19 | B | 0.013 | 5.294 eV |
| ▸ | S20 | B | 0.011 | 5.351 eV |
| ▸ | S21 | B | 0.008 | 5.365 eV |
| ▸ | S22 | B | 0.000 | 5.453 eV |
| ▸ | S23 | A | 0.008 | 5.459 eV |
| ▸ | S24 | A | 0.045 | 5.612 eV |
| ▸ | S25 | B | 0.051 | 5.636 eV |
| ▸ | S26 | A | 0.064 | 5.644 eV |
| ▸ | S27 | A | 0.022 | 5.672 eV |
| ▸ | S28 | B | 0.369 | 5.675 eV |
| ▸ | S29 | A | 0.251 | 5.675 eV |
| ▸ | S30 | B | 0.040 | 5.748 eV |
| ▸ | S31 | B | 0.227 | 5.806 eV |
| ▸ | S32 | A | 0.012 | 5.813 eV |
| ▸ | S33 | B | 0.170 | 5.870 eV |
| ▸ | S34 | A | 2.082 | 5.903 eV |
| ▸ | S35 | B | 0.026 | 5.913 eV |
| ▸ | S36 | A | 0.036 | 6.005 eV |
| ▸ | S37 | A | 0.040 | 6.077 eV |
| ▸ | S38 | B | 0.009 | 6.104 eV |
| ▸ | S39 | A | 0.003 | 6.190 eV |
| ▸ | S40 | B | 0.105 | 6.212 eV |
| ▸ | S41 | B | 0.003 | 6.244 eV |
| ▸ | S42 | A | 0.023 | 6.247 eV |
| ▸ | S43 | A | 0.000 | 6.303 eV |
| ▸ | S44 | A | 0.213 | 6.349 eV |
| ▸ | S45 | B | 0.007 | 6.361 eV |
| ▸ | S46 | A | 0.001 | 6.387 eV |
| ▸ | S47 | A | 0.017 | 6.418 eV |
| ▸ | S48 | B | 0.003 | 6.470 eV |
| ▸ | S49 | A | 0.019 | 6.488 eV |
| ▸ | S50 | B | 0.043 | 6.508 eV |
| ▸ | S51 | A | 0.000 | 6.521 eV |
| ▸ | S52 | B | 0.014 | 6.547 eV |
| ▸ | S53 | B | 0.214 | 6.611 eV |
| ▸ | S54 | A | 0.204 | 6.619 eV |
| ▸ | S55 | B | 0.110 | 6.628 eV |
| ▸ | S56 | B | 0.117 | 6.653 eV |
| ▸ | S57 | A | 0.000 | 6.670 eV |
| ▸ | S58 | B | 0.099 | 6.706 eV |
| ▸ | S59 | A | 0.008 | 6.721 eV |
| ▸ | S60 | B | 0.192 | 6.726 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -66806.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:24:42
Added 2026-09-15 07:41:44
Legacy ID None
System
Full Name 4,12-Dichloroundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
Short Name CID102131288
PubChem CID 102131288
Formula C40H18Cl2
Mass 569.5 u
Point Group C2
Orientation zx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2119 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix