2,9-Difluoropentacene (C22H12F2) - excitons of #1274

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.117 2.593 eV
▸ S2 Bu 0.015 3.545 eV
▸ S3 Ag 0.000 3.812 eV
▸ S4 Ag 0.000 3.974 eV
▸ S5 Ag 0.000 4.826 eV
▸ S6 Bu 2.998 4.852 eV
▸ S7 Bu 0.026 4.925 eV
▸ S8 Bu 2.399 5.006 eV
▸ S9 Ag 0.000 5.375 eV
▸ S10 Bu 0.016 5.393 eV
▸ S11 Bu 0.008 5.780 eV
▸ S12 Ag 0.000 5.796 eV
▸ S13 Ag 0.000 5.912 eV
▸ S14 Bu 0.039 5.993 eV
▸ S15 Au 0.000 6.012 eV
▸ S16 Au 0.000 6.068 eV
▸ S17 Ag 0.000 6.220 eV
▸ S18 Bg 0.000 6.405 eV
▸ S19 Bu 0.003 6.426 eV
▸ S20 Au 0.000 6.427 eV
▸ S21 Bg 0.000 6.430 eV
▸ S22 Bu 0.383 6.473 eV
▸ S23 Au 0.001 6.522 eV
▸ S24 Bg 0.000 6.548 eV
▸ S25 Ag 0.000 6.668 eV
▸ S26 Ag 0.000 6.766 eV
▸ S27 Bg 0.000 6.795 eV
▸ S28 Bu 0.005 6.870 eV
▸ S29 Ag 0.000 6.893 eV
▸ S30 Au 0.000 6.986 eV
▸ S31 Ag 0.000 7.004 eV
▸ S32 Bu 0.003 7.060 eV
▸ S33 Ag 0.000 7.145 eV
▸ S34 Au 0.000 7.148 eV
▸ S35 Bu 0.029 7.205 eV
▸ S36 Bg 0.000 7.224 eV
▸ S37 Au 0.002 7.318 eV
▸ S38 Bu 0.063 7.379 eV
▸ S39 Bg 0.000 7.390 eV
▸ S40 Ag 0.000 7.414 eV
▸ S41 Bu 0.003 7.463 eV
▸ S42 Au 0.002 7.499 eV
▸ S43 Ag 0.000 7.665 eV
▸ S44 Bg 0.000 7.687 eV
▸ S45 Bu 0.103 7.733 eV
▸ S46 Bg 0.000 7.734 eV
▸ S47 Bg 0.000 7.750 eV
▸ S48 Bg 0.000 7.905 eV
▸ S49 Ag 0.000 7.909 eV
▸ S50 Bu 0.303 7.924 eV
▸ S51 Au 0.000 7.932 eV
▸ S52 Au 0.006 7.988 eV
▸ S53 Au 0.000 7.989 eV
▸ S54 Ag 0.000 8.042 eV
▸ S55 Bg 0.000 8.052 eV
▸ S56 Bg 0.000 8.084 eV
▸ S57 Au 0.003 8.102 eV
▸ S58 Bu 0.068 8.106 eV
▸ S59 Bg 0.000 8.184 eV
▸ S60 Bu 0.031 8.191 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28431.17

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:51:24

Legacy ID None

System

Full Name 2,9-Difluoropentacene

Short Name 2,9-difluoropentacene

Formula C22H12F2

Mass 314.3 u

Point Group C2h

Orientation xy

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
1274 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM