TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.158 | 3.283 eV |
| ▸ | S2 | Bg | 0.000 | 3.859 eV |
| ▸ | S3 | Au | 0.000 | 3.901 eV |
| ▸ | S4 | Ag | 0.000 | 4.092 eV |
| ▸ | S5 | Bu | 0.116 | 4.349 eV |
| ▸ | S6 | Ag | 0.000 | 4.657 eV |
| ▸ | S7 | Bu | 0.722 | 4.927 eV |
| ▸ | S8 | Bu | 2.327 | 5.160 eV |
| ▸ | S9 | Ag | 0.000 | 5.205 eV |
| ▸ | S10 | Bu | 0.063 | 5.389 eV |
| ▸ | S11 | Bu | 0.126 | 5.487 eV |
| ▸ | S12 | Ag | 0.000 | 5.563 eV |
| ▸ | S13 | Au | 0.001 | 5.746 eV |
| ▸ | S14 | Ag | 0.000 | 5.793 eV |
| ▸ | S15 | Bu | 0.061 | 5.840 eV |
| ▸ | S16 | Bg | 0.000 | 5.871 eV |
| ▸ | S17 | Au | 0.000 | 5.947 eV |
| ▸ | S18 | Bg | 0.000 | 5.954 eV |
| ▸ | S19 | Bu | 0.034 | 6.086 eV |
| ▸ | S20 | Ag | 0.000 | 6.155 eV |
| ▸ | S21 | Au | 0.000 | 6.465 eV |
| ▸ | S22 | Bg | 0.000 | 6.467 eV |
| ▸ | S23 | Ag | 0.000 | 6.472 eV |
| ▸ | S24 | Bu | 0.458 | 6.553 eV |
| ▸ | S25 | Bu | 0.082 | 6.598 eV |
| ▸ | S26 | Ag | 0.000 | 6.746 eV |
| ▸ | S27 | Ag | 0.000 | 6.772 eV |
| ▸ | S28 | Bu | 0.287 | 6.824 eV |
| ▸ | S29 | Bg | 0.000 | 6.923 eV |
| ▸ | S30 | Au | 0.001 | 6.959 eV |
| ▸ | S31 | Ag | 0.000 | 6.988 eV |
| ▸ | S32 | Au | 0.000 | 7.005 eV |
| ▸ | S33 | Bg | 0.000 | 7.012 eV |
| ▸ | S34 | Bg | 0.000 | 7.030 eV |
| ▸ | S35 | Ag | 0.000 | 7.034 eV |
| ▸ | S36 | Au | 0.001 | 7.068 eV |
| ▸ | S37 | Bu | 0.265 | 7.112 eV |
| ▸ | S38 | Bg | 0.000 | 7.204 eV |
| ▸ | S39 | Ag | 0.000 | 7.213 eV |
| ▸ | S40 | Bu | 0.380 | 7.221 eV |
| ▸ | S41 | Bg | 0.000 | 7.258 eV |
| ▸ | S42 | Au | 0.005 | 7.261 eV |
| ▸ | S43 | Au | 0.005 | 7.311 eV |
| ▸ | S44 | Ag | 0.000 | 7.366 eV |
| ▸ | S45 | Au | 0.002 | 7.385 eV |
| ▸ | S46 | Au | 0.000 | 7.482 eV |
| ▸ | S47 | Bg | 0.000 | 7.485 eV |
| ▸ | S48 | Bg | 0.000 | 7.512 eV |
| ▸ | S49 | Au | 0.000 | 7.556 eV |
| ▸ | S50 | Bu | 0.018 | 7.561 eV |
| ▸ | S51 | Bu | 0.025 | 7.585 eV |
| ▸ | S52 | Ag | 0.000 | 7.592 eV |
| ▸ | S53 | Au | 0.003 | 7.623 eV |
| ▸ | S54 | Bg | 0.000 | 7.676 eV |
| ▸ | S55 | Bg | 0.000 | 7.793 eV |
| ▸ | S56 | Bu | 0.250 | 7.816 eV |
| ▸ | S57 | Ag | 0.000 | 7.839 eV |
| ▸ | S58 | Au | 0.005 | 7.924 eV |
| ▸ | S59 | Bg | 0.000 | 7.926 eV |
| ▸ | S60 | Bu | 0.089 | 7.942 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30137.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:29:45
Added 2026-09-10 20:51:34
Legacy ID None
System
Full Name 2,9-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
Short Name 2,9-Dimethylquinacridone
PubChem CID 70423
Formula C22H16N2O2
Mass 340.4 u
Point Group C2h
Orientation xy
Aliases
2,9-Dimethylquinolino[2,3-b]-acridine-7,14(5H,12H)-dione
2,9-Dimethylquinolino[2,3-b]acridine-7,14(5H,12H)-dione
5,12-dihydro-2,9-dimethylquino[2,3-b]acridine-7,14-dione
DIHYDRO-2,9-DIMETHYLQUINO(2,3-B)ACRIDINE-7,14-DIONE, 5,12-
KF Red 1
PV Fast Pink E
Quino(2,3-b)acridin-7,14-dione, 5,12-dihydro-2,9-dimethyl-
Quino(2,3-b)acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-
Quino[2,3-b]acridin-7,14-dione, 5,12-dihydro-2,9-dimethyl-
Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1546 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix