TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.182 | 2.677 eV |
| ▸ | S2 | A | 0.000 | 3.474 eV |
| ▸ | S3 | B | 0.003 | 3.475 eV |
| ▸ | S4 | B | 0.025 | 3.706 eV |
| ▸ | S5 | A | 0.008 | 3.762 eV |
| ▸ | S6 | B | 0.012 | 3.803 eV |
| ▸ | S7 | A | 0.026 | 3.901 eV |
| ▸ | S8 | B | 0.157 | 4.070 eV |
| ▸ | S9 | A | 0.027 | 4.080 eV |
| ▸ | S10 | A | 0.041 | 4.546 eV |
| ▸ | S11 | B | 0.032 | 4.561 eV |
| ▸ | S12 | B | 0.017 | 4.592 eV |
| ▸ | S13 | A | 0.002 | 4.757 eV |
| ▸ | S14 | B | 0.042 | 4.801 eV |
| ▸ | S15 | A | 0.000 | 4.911 eV |
| ▸ | S16 | B | 0.045 | 5.100 eV |
| ▸ | S17 | A | 0.269 | 5.234 eV |
| ▸ | S18 | B | 0.069 | 5.321 eV |
| ▸ | S19 | B | 0.487 | 5.413 eV |
| ▸ | S20 | A | 0.061 | 5.420 eV |
| ▸ | S21 | A | 0.038 | 5.456 eV |
| ▸ | S22 | B | 0.010 | 5.464 eV |
| ▸ | S23 | B | 0.085 | 5.513 eV |
| ▸ | S24 | A | 0.036 | 5.528 eV |
| ▸ | S25 | A | 0.216 | 5.563 eV |
| ▸ | S26 | A | 0.006 | 5.570 eV |
| ▸ | S27 | B | 0.705 | 5.614 eV |
| ▸ | S28 | A | 0.001 | 5.637 eV |
| ▸ | S29 | B | 0.161 | 5.710 eV |
| ▸ | S30 | A | 0.213 | 5.846 eV |
| ▸ | S31 | B | 0.073 | 5.855 eV |
| ▸ | S32 | B | 0.001 | 5.911 eV |
| ▸ | S33 | A | 0.001 | 5.980 eV |
| ▸ | S34 | B | 0.002 | 6.002 eV |
| ▸ | S35 | A | 0.000 | 6.011 eV |
| ▸ | S36 | A | 0.007 | 6.048 eV |
| ▸ | S37 | B | 1.305 | 6.092 eV |
| ▸ | S38 | A | 0.007 | 6.096 eV |
| ▸ | S39 | B | 0.284 | 6.169 eV |
| ▸ | S40 | A | 0.006 | 6.174 eV |
| ▸ | S41 | B | 0.015 | 6.195 eV |
| ▸ | S42 | A | 0.037 | 6.287 eV |
| ▸ | S43 | B | 0.285 | 6.291 eV |
| ▸ | S44 | B | 0.099 | 6.360 eV |
| ▸ | S45 | A | 0.003 | 6.361 eV |
| ▸ | S46 | B | 0.006 | 6.387 eV |
| ▸ | S47 | B | 0.241 | 6.412 eV |
| ▸ | S48 | A | 0.028 | 6.463 eV |
| ▸ | S49 | B | 0.010 | 6.522 eV |
| ▸ | S50 | A | 0.008 | 6.535 eV |
| ▸ | S51 | A | 0.038 | 6.568 eV |
| ▸ | S52 | B | 0.007 | 6.623 eV |
| ▸ | S53 | A | 0.011 | 6.644 eV |
| ▸ | S54 | A | 0.156 | 6.657 eV |
| ▸ | S55 | A | 0.049 | 6.672 eV |
| ▸ | S56 | B | 0.013 | 6.691 eV |
| ▸ | S57 | B | 0.002 | 6.738 eV |
| ▸ | S58 | A | 0.003 | 6.747 eV |
| ▸ | S59 | B | 0.039 | 6.758 eV |
| ▸ | S60 | A | 0.032 | 6.761 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45800.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:39:53
Added 2026-09-15 10:46:55
Legacy ID None
System
Full Name 19,22-Dioxadecacyclo[23.11.1.1^{4,8}.0^{2,23}.0^{3,18}.0^{5,36}.0^{10,15}.0^{26,31}.0^{33,37}.0^{16,38}]octatriaconta-1(36),2(23),3(18),4,6,8(38),10,12,14,16,24,26,28,30,33(37),34-hexadecaene-9,32-dione
Short Name Vat Blue 16
PubChem CID 73555234
Formula C36H18O4
Mass 514.5 u
Point Group C2
Orientation yz
Aliases
C.I. Vat Blue 16
Modr Kypova 16
Ponsol Navy Blue
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 |
|---|---|---|---|---|---|---|---|
| 2317 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix