3,6-Diiodo-9H-carbazole (C12H7I2N) - excitons of #1787

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.025 4.313 eV
▸ S2 A2 0.000 4.575 eV
▸ S3 B2 0.000 4.589 eV
▸ S4 B1 0.192 4.763 eV
▸ S5 B1 0.390 5.259 eV
▸ S6 B1 0.001 5.369 eV
▸ S7 A1 0.000 5.370 eV
▸ S8 B2 0.000 5.772 eV
▸ S9 A2 0.000 5.806 eV
▸ S10 A1 0.025 5.832 eV
▸ S11 B1 1.476 5.853 eV
▸ S12 B2 0.000 6.133 eV
▸ S13 A1 0.280 6.145 eV
▸ S14 A2 0.000 6.152 eV
▸ S15 B2 0.001 6.175 eV
▸ S16 A2 0.000 6.201 eV
▸ S17 B2 0.001 6.255 eV
▸ S18 B1 0.469 6.298 eV
▸ S19 A1 0.041 6.342 eV
▸ S20 B1 0.001 6.526 eV
▸ S21 A1 0.036 6.728 eV
▸ S22 A2 0.000 6.785 eV
▸ S23 B2 0.000 6.789 eV
▸ S24 A2 0.000 6.929 eV
▸ S25 B1 0.105 6.974 eV
▸ S26 B2 0.000 7.069 eV
▸ S27 A2 0.000 7.097 eV
▸ S28 A1 0.234 7.139 eV
▸ S29 B1 0.031 7.187 eV
▸ S30 A1 0.113 7.246 eV
▸ S31 A2 0.000 7.413 eV
▸ S32 B2 0.009 7.433 eV
▸ S33 A2 0.000 7.462 eV
▸ S34 B1 0.432 7.467 eV
▸ S35 B2 0.001 7.624 eV
▸ S36 A1 0.053 7.637 eV
▸ S37 B2 0.001 7.651 eV
▸ S38 A2 0.000 7.784 eV
▸ S39 B2 0.012 7.818 eV
▸ S40 B2 0.000 7.843 eV
▸ S41 B2 0.003 7.954 eV
▸ S42 A2 0.000 7.962 eV
▸ S43 A2 0.000 8.049 eV
▸ S44 B1 0.031 8.052 eV
▸ S45 B1 0.005 8.056 eV
▸ S46 A1 0.001 8.056 eV
▸ S47 A1 0.257 8.111 eV
▸ S48 A2 0.000 8.152 eV
▸ S49 A2 0.000 8.171 eV
▸ S50 B2 0.000 8.200 eV
▸ S51 A2 0.000 8.213 eV
▸ S52 B2 0.001 8.251 eV
▸ S53 A2 0.000 8.270 eV
▸ S54 A2 0.000 8.353 eV
▸ S55 B2 0.005 8.373 eV
▸ S56 A1 0.622 8.386 eV
▸ S57 B1 0.196 8.413 eV
▸ S58 B2 0.032 8.416 eV
▸ S59 A2 0.000 8.447 eV
▸ S60 A2 0.000 8.493 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30239.24

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 08:12:41

Added 2026-09-14 06:57:28

Legacy ID None

System

Full Name 3,6-Diiodo-9H-carbazole

Short Name 3,6-diiodo-9H-carbazole

PubChem CID 3116488

Formula C12H7I2N

Mass 419.0 u

Point Group C2v

Orientation xz

Aliases 9H-Carb
9H-Carbazole, 3,6-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
1787 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM