TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.144 | 2.488 eV |
| ▸ | S2 | A | 0.000 | 3.474 eV |
| ▸ | S3 | B | 0.002 | 3.477 eV |
| ▸ | S4 | A | 0.026 | 3.590 eV |
| ▸ | S5 | B | 0.004 | 3.649 eV |
| ▸ | S6 | A | 0.039 | 3.663 eV |
| ▸ | S7 | B | 0.007 | 3.756 eV |
| ▸ | S8 | B | 0.269 | 3.913 eV |
| ▸ | S9 | A | 0.031 | 4.069 eV |
| ▸ | S10 | B | 0.043 | 4.463 eV |
| ▸ | S11 | A | 0.035 | 4.491 eV |
| ▸ | S12 | B | 0.005 | 4.573 eV |
| ▸ | S13 | A | 0.000 | 4.693 eV |
| ▸ | S14 | A | 0.000 | 4.778 eV |
| ▸ | S15 | B | 0.028 | 4.895 eV |
| ▸ | S16 | B | 0.045 | 5.027 eV |
| ▸ | S17 | A | 0.280 | 5.089 eV |
| ▸ | S18 | B | 0.025 | 5.212 eV |
| ▸ | S19 | A | 0.000 | 5.288 eV |
| ▸ | S20 | B | 0.347 | 5.394 eV |
| ▸ | S21 | A | 0.002 | 5.396 eV |
| ▸ | S22 | A | 0.032 | 5.425 eV |
| ▸ | S23 | B | 0.344 | 5.435 eV |
| ▸ | S24 | A | 0.029 | 5.470 eV |
| ▸ | S25 | A | 0.275 | 5.498 eV |
| ▸ | S26 | B | 0.549 | 5.502 eV |
| ▸ | S27 | B | 0.207 | 5.647 eV |
| ▸ | S28 | A | 0.007 | 5.707 eV |
| ▸ | S29 | B | 0.053 | 5.712 eV |
| ▸ | S30 | A | 0.176 | 5.771 eV |
| ▸ | S31 | B | 0.049 | 5.866 eV |
| ▸ | S32 | A | 0.005 | 5.884 eV |
| ▸ | S33 | A | 0.006 | 5.913 eV |
| ▸ | S34 | A | 0.000 | 5.979 eV |
| ▸ | S35 | B | 0.010 | 5.987 eV |
| ▸ | S36 | A | 0.001 | 6.005 eV |
| ▸ | S37 | B | 0.003 | 6.030 eV |
| ▸ | S38 | B | 0.771 | 6.082 eV |
| ▸ | S39 | B | 0.845 | 6.113 eV |
| ▸ | S40 | A | 0.002 | 6.147 eV |
| ▸ | S41 | A | 0.002 | 6.170 eV |
| ▸ | S42 | B | 0.020 | 6.240 eV |
| ▸ | S43 | A | 0.010 | 6.286 eV |
| ▸ | S44 | B | 0.173 | 6.315 eV |
| ▸ | S45 | B | 0.058 | 6.340 eV |
| ▸ | S46 | B | 0.141 | 6.369 eV |
| ▸ | S47 | B | 0.011 | 6.388 eV |
| ▸ | S48 | A | 0.003 | 6.413 eV |
| ▸ | S49 | A | 0.001 | 6.428 eV |
| ▸ | S50 | B | 0.139 | 6.519 eV |
| ▸ | S51 | A | 0.088 | 6.544 eV |
| ▸ | S52 | A | 0.001 | 6.563 eV |
| ▸ | S53 | A | 0.043 | 6.574 eV |
| ▸ | S54 | B | 0.000 | 6.595 eV |
| ▸ | S55 | B | 0.010 | 6.614 eV |
| ▸ | S56 | A | 0.148 | 6.627 eV |
| ▸ | S57 | A | 0.112 | 6.646 eV |
| ▸ | S58 | B | 0.062 | 6.662 eV |
| ▸ | S59 | A | 0.152 | 6.676 eV |
| ▸ | S60 | B | 0.272 | 6.727 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45832.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:03:04
Added 2026-09-15 10:16:39
Legacy ID None
System
Full Name 16,17-Dimethoxyviolanthrene-5,10-dione
Short Name Vat Green 1
PubChem CID 31410
Formula C36H20O4
Mass 516.6 u
Point Group C2
Orientation yz
Aliases
16,17-Dimethoxyanthra[9,1,2-cde]-benzo[rst]pentaphene-5,10-dione
16,17-Dimethoxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
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(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 16,17-dimethoxy-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dimethoxy-
CI VAT GREEN 1
Dinaphtho(1,2,3-cd:3',2',1'-lm)perylene-5,10-dione, 16,17-dimethoxy-
Dinaphtho[1,2,3-cd:3',2',1'-lm]perylene-5,10-dione, 16,17-dimethoxy-
Jade Green Base
Zelen kypova 1
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 |
|---|---|---|---|---|---|---|---|
| 2284 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix