TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.003 | 2.609 eV |
| ▸ | S2 | — | 0.003 | 3.462 eV |
| ▸ | S3 | — | 0.002 | 3.471 eV |
| ▸ | S4 | — | 0.080 | 3.565 eV |
| ▸ | S5 | — | 0.003 | 3.671 eV |
| ▸ | S6 | — | 0.018 | 3.685 eV |
| ▸ | S7 | — | 0.038 | 3.763 eV |
| ▸ | S8 | — | 0.019 | 3.969 eV |
| ▸ | S9 | — | 0.143 | 4.023 eV |
| ▸ | S10 | — | 0.044 | 4.422 eV |
| ▸ | S11 | — | 0.095 | 4.522 eV |
| ▸ | S12 | — | 0.027 | 4.562 eV |
| ▸ | S13 | — | 0.024 | 4.625 eV |
| ▸ | S14 | — | 0.092 | 4.761 eV |
| ▸ | S15 | — | 0.032 | 4.864 eV |
| ▸ | S16 | — | 0.018 | 4.951 eV |
| ▸ | S17 | — | 0.039 | 5.027 eV |
| ▸ | S18 | — | 0.030 | 5.046 eV |
| ▸ | S19 | — | 0.096 | 5.116 eV |
| ▸ | S20 | — | 0.039 | 5.164 eV |
| ▸ | S21 | — | 0.118 | 5.219 eV |
| ▸ | S22 | — | 0.269 | 5.268 eV |
| ▸ | S23 | — | 0.112 | 5.300 eV |
| ▸ | S24 | — | 0.197 | 5.329 eV |
| ▸ | S25 | — | 0.003 | 5.376 eV |
| ▸ | S26 | — | 0.046 | 5.409 eV |
| ▸ | S27 | — | 0.062 | 5.436 eV |
| ▸ | S28 | — | 0.078 | 5.445 eV |
| ▸ | S29 | — | 0.254 | 5.466 eV |
| ▸ | S30 | — | 0.065 | 5.501 eV |
| ▸ | S31 | — | 0.051 | 5.526 eV |
| ▸ | S32 | — | 0.356 | 5.566 eV |
| ▸ | S33 | — | 0.013 | 5.634 eV |
| ▸ | S34 | — | 0.284 | 5.685 eV |
| ▸ | S35 | — | 0.079 | 5.761 eV |
| ▸ | S36 | — | 0.135 | 5.819 eV |
| ▸ | S37 | — | 0.119 | 5.831 eV |
| ▸ | S38 | — | 0.186 | 5.869 eV |
| ▸ | S39 | — | 0.074 | 5.912 eV |
| ▸ | S40 | — | 0.490 | 5.937 eV |
| ▸ | S41 | — | 0.063 | 5.957 eV |
| ▸ | S42 | — | 0.147 | 5.978 eV |
| ▸ | S43 | — | 0.021 | 5.996 eV |
| ▸ | S44 | — | 0.010 | 6.037 eV |
| ▸ | S45 | — | 0.012 | 6.060 eV |
| ▸ | S46 | — | 0.237 | 6.098 eV |
| ▸ | S47 | — | 0.360 | 6.137 eV |
| ▸ | S48 | — | 0.141 | 6.171 eV |
| ▸ | S49 | — | 0.140 | 6.201 eV |
| ▸ | S50 | — | 0.022 | 6.221 eV |
| ▸ | S51 | — | 0.093 | 6.236 eV |
| ▸ | S52 | — | 0.042 | 6.253 eV |
| ▸ | S53 | — | 0.073 | 6.278 eV |
| ▸ | S54 | — | 0.042 | 6.308 eV |
| ▸ | S55 | — | 0.036 | 6.318 eV |
| ▸ | S56 | — | 0.014 | 6.357 eV |
| ▸ | S57 | — | 0.049 | 6.393 eV |
| ▸ | S58 | — | 0.012 | 6.413 eV |
| ▸ | S59 | — | 0.009 | 6.419 eV |
| ▸ | S60 | — | 0.026 | 6.446 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -185898.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 13:22:19
Added 2026-09-15 10:15:42
Legacy ID None
System
Full Name 7,15-Dibromo-16,17-dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Short Name Vat Green 2
PubChem CID 3033876
Formula C36H18Br2O4
Mass 674.3 u
Point Group C1
Orientation xy
Aliases
15,29-dibromo-30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Brilliant Green ZH
C.I. Vat Green 2
Zelen kypova 2
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 |
|---|---|---|---|---|---|---|---|
| 2283 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix