TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.159 | 3.323 eV |
| ▸ | S2 | Bg | 0.000 | 3.851 eV |
| ▸ | S3 | Au | 0.000 | 3.892 eV |
| ▸ | S4 | Ag | 0.000 | 4.187 eV |
| ▸ | S5 | Bu | 0.117 | 4.405 eV |
| ▸ | S6 | Ag | 0.000 | 4.737 eV |
| ▸ | S7 | Bu | 0.589 | 4.982 eV |
| ▸ | S8 | Bu | 2.287 | 5.219 eV |
| ▸ | S9 | Ag | 0.000 | 5.228 eV |
| ▸ | S10 | Bu | 0.084 | 5.397 eV |
| ▸ | S11 | Bu | 0.008 | 5.583 eV |
| ▸ | S12 | Ag | 0.000 | 5.639 eV |
| ▸ | S13 | Au | 0.001 | 5.814 eV |
| ▸ | S14 | Ag | 0.000 | 5.836 eV |
| ▸ | S15 | Bu | 0.043 | 5.930 eV |
| ▸ | S16 | Bg | 0.000 | 5.943 eV |
| ▸ | S17 | Au | 0.000 | 5.962 eV |
| ▸ | S18 | Bg | 0.000 | 5.971 eV |
| ▸ | S19 | Bu | 0.040 | 6.133 eV |
| ▸ | S20 | Ag | 0.000 | 6.188 eV |
| ▸ | S21 | Au | 0.000 | 6.434 eV |
| ▸ | S22 | Bg | 0.000 | 6.435 eV |
| ▸ | S23 | Ag | 0.000 | 6.503 eV |
| ▸ | S24 | Bu | 0.570 | 6.583 eV |
| ▸ | S25 | Bu | 0.081 | 6.692 eV |
| ▸ | S26 | Ag | 0.000 | 6.815 eV |
| ▸ | S27 | Bu | 0.243 | 6.855 eV |
| ▸ | S28 | Ag | 0.000 | 6.858 eV |
| ▸ | S29 | Bg | 0.000 | 6.973 eV |
| ▸ | S30 | Au | 0.000 | 6.983 eV |
| ▸ | S31 | Bg | 0.000 | 7.008 eV |
| ▸ | S32 | Au | 0.000 | 7.091 eV |
| ▸ | S33 | Au | 0.002 | 7.096 eV |
| ▸ | S34 | Ag | 0.000 | 7.120 eV |
| ▸ | S35 | Ag | 0.000 | 7.163 eV |
| ▸ | S36 | Bu | 0.200 | 7.175 eV |
| ▸ | S37 | Bg | 0.000 | 7.247 eV |
| ▸ | S38 | Bg | 0.000 | 7.270 eV |
| ▸ | S39 | Bu | 0.315 | 7.291 eV |
| ▸ | S40 | Ag | 0.000 | 7.319 eV |
| ▸ | S41 | Bg | 0.000 | 7.397 eV |
| ▸ | S42 | Au | 0.010 | 7.402 eV |
| ▸ | S43 | Au | 0.002 | 7.442 eV |
| ▸ | S44 | Ag | 0.000 | 7.462 eV |
| ▸ | S45 | Bg | 0.000 | 7.497 eV |
| ▸ | S46 | Au | 0.000 | 7.500 eV |
| ▸ | S47 | Au | 0.000 | 7.579 eV |
| ▸ | S48 | Au | 0.001 | 7.587 eV |
| ▸ | S49 | Bu | 0.035 | 7.590 eV |
| ▸ | S50 | Ag | 0.000 | 7.630 eV |
| ▸ | S51 | Bg | 0.000 | 7.724 eV |
| ▸ | S52 | Bg | 0.000 | 7.736 eV |
| ▸ | S53 | Bu | 0.001 | 7.746 eV |
| ▸ | S54 | Ag | 0.000 | 7.840 eV |
| ▸ | S55 | Au | 0.009 | 7.844 eV |
| ▸ | S56 | Bg | 0.000 | 7.965 eV |
| ▸ | S57 | Bu | 0.137 | 7.978 eV |
| ▸ | S58 | Bu | 0.056 | 8.022 eV |
| ▸ | S59 | Au | 0.001 | 8.045 eV |
| ▸ | S60 | Bu | 0.009 | 8.107 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27998.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:44:31
Added 2026-09-10 21:39:38
Legacy ID None
System
Full Name Quinacridone
Short Name quinacridone
PubChem CID 13976
Formula C20H12N2O2
Mass 312.3 u
Point Group C2h
Orientation yx
Aliases
5,12-dihydro-quino[2,3-b]acridine-7,14-dione
5,12-Dihydroquino[2,3-b]acridine-7,14-dione
5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
7,14-dioxo-5,7,12,14-tetrahydro-chinolino-[2,3-b]-acridin
E 3B Red
quinacrid
Quino(2,3-b)acridine-7,14-dione, 5,12-dihydro-
Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-
Quinolino[2,3-b]acridine-7,14(5H,12H)-dione
Red E 3B
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 |
|---|---|---|---|---|---|---|---|
| 35 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 28 | |
| 183 | 6-31G* | NWChem | -1.0 | 0.5 | 182 | ||
| 825 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 950 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1744 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 117 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 115 | |
| 152 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 150 | |
| 76 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 73 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix