2,8-Diiododibenzofuran (C12H6I2O) - excitons of #1783

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.019 4.629 eV
▸ S2 A2 0.000 4.679 eV
▸ S3 B1 0.000 4.687 eV
▸ S4 B2 0.345 4.827 eV
▸ S5 B2 0.000 5.353 eV
▸ S6 A1 0.000 5.354 eV
▸ S7 B2 0.000 5.458 eV
▸ S8 B1 0.000 5.895 eV
▸ S9 A2 0.000 5.949 eV
▸ S10 B2 1.650 5.975 eV
▸ S11 A1 0.005 6.033 eV
▸ S12 B1 0.002 6.116 eV
▸ S13 A2 0.000 6.123 eV
▸ S14 A1 0.221 6.149 eV
▸ S15 B2 0.266 6.262 eV
▸ S16 A2 0.000 6.440 eV
▸ S17 A1 0.121 6.459 eV
▸ S18 B1 0.000 6.461 eV
▸ S19 B2 0.037 6.659 eV
▸ S20 A2 0.000 6.666 eV
▸ S21 B1 0.000 6.667 eV
▸ S22 A1 0.026 6.866 eV
▸ S23 B2 0.194 7.006 eV
▸ S24 B1 0.000 7.132 eV
▸ S25 A2 0.000 7.158 eV
▸ S26 A1 0.291 7.168 eV
▸ S27 B2 0.006 7.178 eV
▸ S28 A1 0.005 7.257 eV
▸ S29 B2 0.540 7.454 eV
▸ S30 A2 0.000 7.522 eV
▸ S31 B1 0.002 7.526 eV
▸ S32 A1 0.081 7.661 eV
▸ S33 B1 0.006 7.702 eV
▸ S34 B1 0.003 7.760 eV
▸ S35 A2 0.000 7.809 eV
▸ S36 B1 0.001 8.056 eV
▸ S37 B2 0.002 8.064 eV
▸ S38 A1 0.001 8.064 eV
▸ S39 A2 0.000 8.074 eV
▸ S40 B1 0.020 8.081 eV
▸ S41 A2 0.000 8.091 eV
▸ S42 B1 0.001 8.102 eV
▸ S43 A1 0.017 8.119 eV
▸ S44 A2 0.000 8.132 eV
▸ S45 B2 0.120 8.173 eV
▸ S46 A2 0.000 8.192 eV
▸ S47 A2 0.000 8.222 eV
▸ S48 A2 0.000 8.245 eV
▸ S49 B1 0.001 8.257 eV
▸ S50 B1 0.001 8.314 eV
▸ S51 A2 0.000 8.334 eV
▸ S52 B1 0.002 8.353 eV
▸ S53 A1 0.830 8.380 eV
▸ S54 A2 0.000 8.430 eV
▸ S55 B2 0.091 8.492 eV
▸ S56 A2 0.000 8.498 eV
▸ S57 B1 0.001 8.513 eV
▸ S58 A2 0.000 8.563 eV
▸ S59 B1 0.000 8.585 eV
▸ S60 A1 0.028 8.626 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30779.74

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 08:15:59

Added 2026-09-14 06:56:19

Legacy ID None

System

Full Name 2,8-Diiododibenzofuran

Short Name 2,8-diiododibenzofuran

PubChem CID 634525

Formula C12H6I2O

Mass 420.0 u

Point Group C2v

Orientation yz

Aliases 2,8-Diiododibenzo[b,d]furan
Dibenzofuran, 2,8-diiodo-

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
1783 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM