TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.098 | 3.772 eV |
| ▸ | S2 | — | 0.013 | 4.264 eV |
| ▸ | S3 | — | 0.001 | 4.709 eV |
| ▸ | S4 | — | 0.196 | 4.826 eV |
| ▸ | S5 | — | 1.404 | 5.155 eV |
| ▸ | S6 | — | 0.149 | 5.389 eV |
| ▸ | S7 | — | 0.002 | 5.572 eV |
| ▸ | S8 | — | 0.003 | 5.648 eV |
| ▸ | S9 | — | 0.863 | 5.841 eV |
| ▸ | S10 | — | 0.118 | 5.910 eV |
| ▸ | S11 | — | 0.200 | 6.116 eV |
| ▸ | S12 | — | 0.260 | 6.175 eV |
| ▸ | S13 | — | 0.011 | 6.425 eV |
| ▸ | S14 | — | 0.001 | 6.438 eV |
| ▸ | S15 | — | 0.008 | 6.486 eV |
| ▸ | S16 | — | 0.068 | 6.539 eV |
| ▸ | S17 | — | 0.058 | 6.652 eV |
| ▸ | S18 | — | 0.019 | 6.772 eV |
| ▸ | S19 | — | 0.142 | 6.811 eV |
| ▸ | S20 | — | 0.012 | 6.884 eV |
| ▸ | S21 | — | 0.003 | 6.969 eV |
| ▸ | S22 | — | 0.143 | 6.987 eV |
| ▸ | S23 | — | 0.020 | 7.016 eV |
| ▸ | S24 | — | 0.000 | 7.048 eV |
| ▸ | S25 | — | 0.009 | 7.170 eV |
| ▸ | S26 | — | 0.018 | 7.231 eV |
| ▸ | S27 | — | 0.024 | 7.253 eV |
| ▸ | S28 | — | 0.024 | 7.283 eV |
| ▸ | S29 | — | 0.114 | 7.302 eV |
| ▸ | S30 | — | 0.045 | 7.325 eV |
| ▸ | S31 | — | 0.003 | 7.458 eV |
| ▸ | S32 | — | 0.056 | 7.493 eV |
| ▸ | S33 | — | 0.002 | 7.512 eV |
| ▸ | S34 | — | 0.001 | 7.574 eV |
| ▸ | S35 | — | 0.004 | 7.664 eV |
| ▸ | S36 | — | 0.088 | 7.690 eV |
| ▸ | S37 | — | 0.001 | 7.771 eV |
| ▸ | S38 | — | 0.185 | 7.821 eV |
| ▸ | S39 | — | 0.008 | 7.855 eV |
| ▸ | S40 | — | 0.001 | 7.920 eV |
| ▸ | S41 | — | 0.007 | 7.939 eV |
| ▸ | S42 | — | 0.001 | 7.966 eV |
| ▸ | S43 | — | 0.002 | 8.016 eV |
| ▸ | S44 | — | 0.014 | 8.026 eV |
| ▸ | S45 | — | 0.006 | 8.046 eV |
| ▸ | S46 | — | 0.014 | 8.070 eV |
| ▸ | S47 | — | 0.065 | 8.102 eV |
| ▸ | S48 | — | 0.001 | 8.163 eV |
| ▸ | S49 | — | 0.011 | 8.200 eV |
| ▸ | S50 | — | 0.008 | 8.201 eV |
| ▸ | S51 | — | 0.001 | 8.246 eV |
| ▸ | S52 | — | 0.000 | 8.257 eV |
| ▸ | S53 | — | 0.006 | 8.319 eV |
| ▸ | S54 | — | 0.022 | 8.396 eV |
| ▸ | S55 | — | 0.012 | 8.413 eV |
| ▸ | S56 | — | 0.001 | 8.428 eV |
| ▸ | S57 | — | 0.081 | 8.464 eV |
| ▸ | S58 | — | 0.006 | 8.503 eV |
| ▸ | S59 | — | 0.003 | 8.511 eV |
| ▸ | S60 | — | 0.210 | 8.537 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23941.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:34:58
Added 2026-09-10 20:52:11
Legacy ID None
System
Full Name 9-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
Short Name 9-Methoxyellipticine
PubChem CID 72512
Formula C18H16N2O
Mass 276.3 u
Point Group C1
Orientation xy
Aliases
6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-9-methoxy-
6H-Pyrido(4,3-b)carbazole, 9-methoxy-5,11-dimethyl-
6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-9-methoxy-
6H-Pyrido[4,3-b]carbazole, 9-methoxy-5,11-dimethyl-
Methoxyelliptione
SMU-CX1
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 |
|---|---|---|---|---|---|---|---|
| 1548 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix