TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.234 | 2.575 eV |
| ▸ | S2 | — | 0.154 | 3.214 eV |
| ▸ | S3 | — | 0.000 | 3.385 eV |
| ▸ | S4 | — | 0.098 | 3.459 eV |
| ▸ | S5 | — | 0.000 | 3.487 eV |
| ▸ | S6 | — | 0.000 | 3.496 eV |
| ▸ | S7 | — | 0.424 | 3.609 eV |
| ▸ | S8 | — | 0.000 | 3.771 eV |
| ▸ | S9 | — | 0.018 | 3.826 eV |
| ▸ | S10 | — | 0.051 | 3.860 eV |
| ▸ | S11 | — | 0.016 | 3.952 eV |
| ▸ | S12 | — | 0.004 | 4.005 eV |
| ▸ | S13 | — | 0.063 | 4.175 eV |
| ▸ | S14 | — | 0.317 | 4.276 eV |
| ▸ | S15 | — | 0.227 | 4.317 eV |
| ▸ | S16 | — | 0.341 | 4.358 eV |
| ▸ | S17 | — | 0.035 | 4.528 eV |
| ▸ | S18 | — | 0.045 | 4.580 eV |
| ▸ | S19 | — | 0.126 | 4.654 eV |
| ▸ | S20 | — | 0.083 | 4.740 eV |
| ▸ | S21 | — | 0.016 | 4.806 eV |
| ▸ | S22 | — | 0.040 | 4.913 eV |
| ▸ | S23 | — | 0.135 | 5.002 eV |
| ▸ | S24 | — | 0.534 | 5.017 eV |
| ▸ | S25 | — | 0.070 | 5.089 eV |
| ▸ | S26 | — | 0.124 | 5.164 eV |
| ▸ | S27 | — | 0.001 | 5.195 eV |
| ▸ | S28 | — | 0.153 | 5.220 eV |
| ▸ | S29 | — | 0.261 | 5.290 eV |
| ▸ | S30 | — | 0.002 | 5.332 eV |
| ▸ | S31 | — | 0.028 | 5.388 eV |
| ▸ | S32 | — | 0.390 | 5.425 eV |
| ▸ | S33 | — | 0.026 | 5.455 eV |
| ▸ | S34 | — | 0.056 | 5.515 eV |
| ▸ | S35 | — | 0.000 | 5.522 eV |
| ▸ | S36 | — | 0.095 | 5.536 eV |
| ▸ | S37 | — | 0.080 | 5.617 eV |
| ▸ | S38 | — | 0.000 | 5.628 eV |
| ▸ | S39 | — | 0.035 | 5.648 eV |
| ▸ | S40 | — | 0.167 | 5.660 eV |
| ▸ | S41 | — | 0.003 | 5.665 eV |
| ▸ | S42 | — | 0.103 | 5.724 eV |
| ▸ | S43 | — | 0.005 | 5.728 eV |
| ▸ | S44 | — | 0.073 | 5.757 eV |
| ▸ | S45 | — | 0.403 | 5.779 eV |
| ▸ | S46 | — | 0.015 | 5.792 eV |
| ▸ | S47 | — | 0.276 | 5.822 eV |
| ▸ | S48 | — | 0.000 | 5.859 eV |
| ▸ | S49 | — | 0.054 | 5.870 eV |
| ▸ | S50 | — | 0.077 | 5.888 eV |
| ▸ | S51 | — | 0.043 | 5.927 eV |
| ▸ | S52 | — | 0.017 | 5.940 eV |
| ▸ | S53 | — | 0.011 | 5.998 eV |
| ▸ | S54 | — | 0.001 | 6.034 eV |
| ▸ | S55 | — | 0.022 | 6.044 eV |
| ▸ | S56 | — | 0.128 | 6.065 eV |
| ▸ | S57 | — | 0.084 | 6.095 eV |
| ▸ | S58 | — | 0.118 | 6.125 eV |
| ▸ | S59 | — | 0.000 | 6.138 eV |
| ▸ | S60 | — | 0.000 | 6.168 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -59618.38
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 14:10:04
Added 2026-09-15 10:49:43
Legacy ID None
System
Full Name 1H-Benz[6,7]indazolo[2,3,4-fgh]naphth[2'',3'':6',7']indolo[3',2':5,6]anthra[2,1,9-mna]acridine-2,7,10,15-tetrone
Short Name Vat Black 8
PubChem CID 75287
Formula C45H19N3O4
Mass 665.7 u
Point Group C1
Orientation xz
Aliases
1H-Benz(6,7)indazolo(2,3,4-fgh)naphth(2'',3'':6',7')indolo(3',2':5,6)anthra(2,1,9-mna)acridine-2,7,10,15-tetrone
6,42,48-triazatridecacyclo[25.18.2.1^{39,42}.0^{2,22}.0^{5,21}.0^{7,20}.0^{8,17}.0^{10,15}.0^{24,46}.0^{28,41}.0^{31,40}.0^{33,38}.0^{43,47}]octatetraconta-1(45),2(22),3,5(21),7(20),8(17),10,12,14,18,24(46),25,27(47),28(41),29,31(40),33,35,37,39(48),43-henicosaene-9,16,23,32-tetrone
Vat Gray S
Vat Grey S
Vat Grey V
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 |
|---|---|---|---|---|---|---|---|
| 2320 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix