7,10-Difluorofluoranthene (C16H8F2) - excitons of #1406

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.001 3.961 eV
▸ S2 A1 0.348 4.044 eV
▸ S3 B1 0.047 4.588 eV
▸ S4 A1 0.042 5.125 eV
▸ S5 B1 0.037 5.676 eV
▸ S6 A1 0.294 5.733 eV
▸ S7 A1 0.119 5.992 eV
▸ S8 B1 0.628 6.099 eV
▸ S9 B2 0.000 6.482 eV
▸ S10 A2 0.000 6.656 eV
▸ S11 A1 1.162 6.668 eV
▸ S12 A1 0.371 6.734 eV
▸ S13 B1 0.019 6.745 eV
▸ S14 B1 0.025 6.839 eV
▸ S15 A1 0.005 6.850 eV
▸ S16 B1 0.179 7.164 eV
▸ S17 A2 0.000 7.300 eV
▸ S18 B2 0.001 7.329 eV
▸ S19 B1 0.382 7.416 eV
▸ S20 B1 0.214 7.509 eV
▸ S21 A2 0.000 7.524 eV
▸ S22 B2 0.007 7.542 eV
▸ S23 A1 0.000 7.574 eV
▸ S24 B1 0.765 7.646 eV
▸ S25 A1 0.333 7.677 eV
▸ S26 A2 0.000 7.741 eV
▸ S27 B2 0.000 7.828 eV
▸ S28 B2 0.001 7.950 eV
▸ S29 A2 0.000 7.957 eV
▸ S30 A2 0.000 8.009 eV
▸ S31 B2 0.000 8.014 eV
▸ S32 B2 0.001 8.179 eV
▸ S33 B1 0.015 8.225 eV
▸ S34 A1 0.013 8.240 eV
▸ S35 B2 0.006 8.245 eV
▸ S36 A2 0.000 8.302 eV
▸ S37 A2 0.000 8.364 eV
▸ S38 A1 0.112 8.381 eV
▸ S39 A2 0.000 8.382 eV
▸ S40 B2 0.007 8.430 eV
▸ S41 A2 0.000 8.471 eV
▸ S42 B2 0.000 8.573 eV
▸ S43 A2 0.000 8.588 eV
▸ S44 A1 0.000 8.603 eV
▸ S45 A2 0.000 8.642 eV
▸ S46 B2 0.000 8.705 eV
▸ S47 A2 0.000 8.829 eV
▸ S48 B2 0.013 8.833 eV
▸ S49 B1 0.027 8.848 eV
▸ S50 A1 0.000 8.891 eV
▸ S51 B2 0.001 8.901 eV
▸ S52 B2 0.014 8.931 eV
▸ S53 A2 0.000 8.962 eV
▸ S54 B1 0.027 8.964 eV
▸ S55 A2 0.000 8.975 eV
▸ S56 B2 0.000 9.012 eV
▸ S57 B1 0.313 9.051 eV
▸ S58 B2 0.000 9.068 eV
▸ S59 A2 0.000 9.088 eV
▸ S60 A1 0.068 9.099 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22144.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:16:33

Legacy ID None

System

Full Name 7,10-Difluorofluoranthene

Short Name 7,10-difluorofluoranthene

Formula C16H8F2

Mass 238.2 u

Point Group C2v

Orientation zx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
1406 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM