TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | — | 0.000 | 3.404 eV |
| ▸ | S2 | — | 0.000 | 3.681 eV |
| ▸ | S3 | — | 0.171 | 3.973 eV |
| ▸ | S4 | — | 0.014 | 4.480 eV |
| ▸ | S5 | — | 0.060 | 4.576 eV |
| ▸ | S6 | — | 0.046 | 4.832 eV |
| ▸ | S7 | — | 0.910 | 5.010 eV |
| ▸ | S8 | — | 0.465 | 5.302 eV |
| ▸ | S9 | — | 0.018 | 5.330 eV |
| ▸ | S10 | — | 0.000 | 5.464 eV |
| ▸ | S11 | — | 0.110 | 5.619 eV |
| ▸ | S12 | — | 0.016 | 5.680 eV |
| ▸ | S13 | — | 0.001 | 5.767 eV |
| ▸ | S14 | — | 0.327 | 5.856 eV |
| ▸ | S15 | — | 0.011 | 5.901 eV |
| ▸ | S16 | — | 0.042 | 5.983 eV |
| ▸ | S17 | — | 0.018 | 6.088 eV |
| ▸ | S18 | — | 0.009 | 6.205 eV |
| ▸ | S19 | — | 0.003 | 6.285 eV |
| ▸ | S20 | — | 0.001 | 6.305 eV |
| ▸ | S21 | — | 0.168 | 6.385 eV |
| ▸ | S22 | — | 0.052 | 6.546 eV |
| ▸ | S23 | — | 0.043 | 6.554 eV |
| ▸ | S24 | — | 0.060 | 6.569 eV |
| ▸ | S25 | — | 0.001 | 6.651 eV |
| ▸ | S26 | — | 0.000 | 6.695 eV |
| ▸ | S27 | — | 0.643 | 6.775 eV |
| ▸ | S28 | — | 0.145 | 6.820 eV |
| ▸ | S29 | — | 0.002 | 6.847 eV |
| ▸ | S30 | — | 0.060 | 6.869 eV |
| ▸ | S31 | — | 0.006 | 6.882 eV |
| ▸ | S32 | — | 0.022 | 6.944 eV |
| ▸ | S33 | — | 0.037 | 6.997 eV |
| ▸ | S34 | — | 0.010 | 7.016 eV |
| ▸ | S35 | — | 0.094 | 7.059 eV |
| ▸ | S36 | — | 0.092 | 7.134 eV |
| ▸ | S37 | — | 0.017 | 7.169 eV |
| ▸ | S38 | — | 0.010 | 7.211 eV |
| ▸ | S39 | — | 0.204 | 7.336 eV |
| ▸ | S40 | — | 0.147 | 7.400 eV |
| ▸ | S41 | — | 0.110 | 7.440 eV |
| ▸ | S42 | — | 0.079 | 7.445 eV |
| ▸ | S43 | — | 0.087 | 7.469 eV |
| ▸ | S44 | — | 0.066 | 7.500 eV |
| ▸ | S45 | — | 0.152 | 7.519 eV |
| ▸ | S46 | — | 0.061 | 7.561 eV |
| ▸ | S47 | — | 0.087 | 7.616 eV |
| ▸ | S48 | — | 0.023 | 7.626 eV |
| ▸ | S49 | — | 0.371 | 7.762 eV |
| ▸ | S50 | — | 0.061 | 7.770 eV |
| ▸ | S51 | — | 0.002 | 7.776 eV |
| ▸ | S52 | — | 0.001 | 7.831 eV |
| ▸ | S53 | — | 0.005 | 7.866 eV |
| ▸ | S54 | — | 0.014 | 7.884 eV |
| ▸ | S55 | — | 0.026 | 7.906 eV |
| ▸ | S56 | — | 0.001 | 7.937 eV |
| ▸ | S57 | — | 0.079 | 7.963 eV |
| ▸ | S58 | — | 0.408 | 7.991 eV |
| ▸ | S59 | — | 0.001 | 8.012 eV |
| ▸ | S60 | — | 0.004 | 8.062 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29608.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:28:34
Legacy ID None
System
Full Name N-(9,10-dioxoanthracen-2-yl)benzamide
Short Name n-(9,10-dioxoanthracen-2-yl)benzamide
Formula C21H13NO3
Mass 327.3 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1701 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix