TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.609 | 3.982 eV |
| ▸ | S2 | Ag | 0.000 | 4.046 eV |
| ▸ | S3 | Au | 0.034 | 4.166 eV |
| ▸ | S4 | Au | 0.021 | 4.178 eV |
| ▸ | S5 | Ag | 0.000 | 4.460 eV |
| ▸ | S6 | Ag | 0.000 | 4.505 eV |
| ▸ | S7 | Au | 0.001 | 4.506 eV |
| ▸ | S8 | Au | 0.000 | 4.656 eV |
| ▸ | S9 | Ag | 0.000 | 4.844 eV |
| ▸ | S10 | Au | 0.003 | 4.868 eV |
| ▸ | S11 | Ag | 0.000 | 4.978 eV |
| ▸ | S12 | Au | 0.038 | 5.155 eV |
| ▸ | S13 | Ag | 0.000 | 5.329 eV |
| ▸ | S14 | Au | 0.053 | 5.559 eV |
| ▸ | S15 | Ag | 0.000 | 5.561 eV |
| ▸ | S16 | Ag | 0.000 | 5.638 eV |
| ▸ | S17 | Ag | 0.000 | 5.805 eV |
| ▸ | S18 | Ag | 0.000 | 6.058 eV |
| ▸ | S19 | Au | 0.549 | 6.129 eV |
| ▸ | S20 | Au | 0.303 | 6.141 eV |
| ▸ | S21 | Ag | 0.000 | 6.216 eV |
| ▸ | S22 | Ag | 0.000 | 6.247 eV |
| ▸ | S23 | Au | 0.002 | 6.314 eV |
| ▸ | S24 | Ag | 0.000 | 6.366 eV |
| ▸ | S25 | Au | 0.001 | 6.424 eV |
| ▸ | S26 | Au | 0.084 | 6.480 eV |
| ▸ | S27 | Ag | 0.000 | 6.488 eV |
| ▸ | S28 | Ag | 0.000 | 6.523 eV |
| ▸ | S29 | Au | 0.002 | 6.579 eV |
| ▸ | S30 | Ag | 0.000 | 6.582 eV |
| ▸ | S31 | Au | 0.236 | 6.634 eV |
| ▸ | S32 | Ag | 0.000 | 6.727 eV |
| ▸ | S33 | Ag | 0.000 | 6.762 eV |
| ▸ | S34 | Au | 0.003 | 6.824 eV |
| ▸ | S35 | Au | 0.580 | 6.863 eV |
| ▸ | S36 | Ag | 0.000 | 6.893 eV |
| ▸ | S37 | Au | 0.202 | 6.894 eV |
| ▸ | S38 | Ag | 0.000 | 6.908 eV |
| ▸ | S39 | Au | 0.000 | 6.990 eV |
| ▸ | S40 | Ag | 0.000 | 6.991 eV |
| ▸ | S41 | Ag | 0.000 | 6.998 eV |
| ▸ | S42 | Ag | 0.000 | 7.051 eV |
| ▸ | S43 | Au | 0.008 | 7.079 eV |
| ▸ | S44 | Ag | 0.000 | 7.082 eV |
| ▸ | S45 | Au | 0.009 | 7.125 eV |
| ▸ | S46 | Ag | 0.000 | 7.126 eV |
| ▸ | S47 | Au | 1.182 | 7.228 eV |
| ▸ | S48 | Ag | 0.000 | 7.233 eV |
| ▸ | S49 | Au | 1.468 | 7.237 eV |
| ▸ | S50 | Ag | 0.000 | 7.276 eV |
| ▸ | S51 | Au | 0.005 | 7.287 eV |
| ▸ | S52 | Au | 0.102 | 7.315 eV |
| ▸ | S53 | Ag | 0.000 | 7.340 eV |
| ▸ | S54 | Ag | 0.000 | 7.362 eV |
| ▸ | S55 | Au | 0.004 | 7.371 eV |
| ▸ | S56 | Au | 0.224 | 7.387 eV |
| ▸ | S57 | Ag | 0.000 | 7.390 eV |
| ▸ | S58 | Au | 0.131 | 7.400 eV |
| ▸ | S59 | Ag | 0.000 | 7.449 eV |
| ▸ | S60 | Au | 0.048 | 7.451 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43749.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:15:10
Added 2026-09-14 07:27:45
Legacy ID None
System
Full Name 2,7-Bis(2-fluorophenyl)benzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone
Short Name CID1342481
PubChem CID 1342481
Formula C26H12F2N2O4
Mass 454.4 u
Point Group Ci
Orientation xz
Aliases
2,7-bis(2-fluorophenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
6,13-bis(2-fluorophenyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 1850 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix