2,3-Difluoropentacene (C22H12F2) - excitons of #1254

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.118 2.606 eV
▸ S2 A1 0.014 3.545 eV
▸ S3 B2 0.000 3.834 eV
▸ S4 B2 0.001 3.991 eV
▸ S5 A1 0.779 4.811 eV
▸ S6 B2 0.023 4.928 eV
▸ S7 A1 4.639 4.942 eV
▸ S8 B2 0.001 4.946 eV
▸ S9 B2 0.001 5.349 eV
▸ S10 B2 0.000 5.434 eV
▸ S11 B2 0.008 5.797 eV
▸ S12 B2 0.000 5.827 eV
▸ S13 A1 0.000 5.898 eV
▸ S14 B1 0.000 5.996 eV
▸ S15 A1 0.003 6.023 eV
▸ S16 B1 0.000 6.067 eV
▸ S17 A1 0.000 6.231 eV
▸ S18 A2 0.000 6.244 eV
▸ S19 A2 0.000 6.371 eV
▸ S20 B1 0.000 6.405 eV
▸ S21 B2 0.309 6.429 eV
▸ S22 B2 0.109 6.447 eV
▸ S23 A2 0.000 6.472 eV
▸ S24 B1 0.000 6.549 eV
▸ S25 A2 0.000 6.670 eV
▸ S26 B2 0.002 6.670 eV
▸ S27 A1 0.000 6.769 eV
▸ S28 A1 0.001 6.858 eV
▸ S29 A1 0.000 6.936 eV
▸ S30 B1 0.000 6.987 eV
▸ S31 B2 0.008 6.991 eV
▸ S32 A2 0.000 7.027 eV
▸ S33 A1 0.000 7.077 eV
▸ S34 B2 0.009 7.119 eV
▸ S35 B1 0.000 7.176 eV
▸ S36 B2 0.024 7.229 eV
▸ S37 A2 0.000 7.233 eV
▸ S38 A2 0.000 7.359 eV
▸ S39 A1 0.058 7.387 eV
▸ S40 B2 0.009 7.419 eV
▸ S41 A2 0.000 7.421 eV
▸ S42 A1 0.001 7.470 eV
▸ S43 B1 0.000 7.557 eV
▸ S44 A1 0.002 7.674 eV
▸ S45 B2 0.071 7.745 eV
▸ S46 B1 0.012 7.782 eV
▸ S47 A2 0.000 7.814 eV
▸ S48 B1 0.002 7.826 eV
▸ S49 A2 0.000 7.890 eV
▸ S50 A1 0.322 7.905 eV
▸ S51 B1 0.000 7.906 eV
▸ S52 B2 0.003 7.910 eV
▸ S53 A2 0.000 7.925 eV
▸ S54 B1 0.003 7.990 eV
▸ S55 A2 0.000 7.991 eV
▸ S56 B2 0.009 8.049 eV
▸ S57 A2 0.000 8.077 eV
▸ S58 A1 0.065 8.111 eV
▸ S59 B1 0.001 8.121 eV
▸ S60 A1 0.002 8.168 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28431.00

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 20:49:28

Added 2026-09-10 19:47:30

Legacy ID None

System

Full Name 2,3-Difluoropentacene

Short Name 2,3-difluoropentacene

PubChem CID 22061709

Formula C22H12F2

Mass 314.3 u

Point Group C2v

Orientation zy

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
1254 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM