2,7-Dibromotriphenylene (C18H10Br2) - excitons of #1781

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.003 4.345 eV
▸ S2 B2 0.093 4.586 eV
▸ S3 B2 0.033 4.715 eV
▸ S4 A1 0.010 4.875 eV
▸ S5 B2 1.582 5.337 eV
▸ S6 A1 1.129 5.494 eV
▸ S7 A1 0.009 5.577 eV
▸ S8 B2 0.108 5.686 eV
▸ S9 A2 0.000 5.785 eV
▸ S10 B1 0.000 5.814 eV
▸ S11 B2 0.030 5.887 eV
▸ S12 B2 0.019 6.278 eV
▸ S13 A1 0.006 6.297 eV
▸ S14 A1 0.176 6.356 eV
▸ S15 A1 0.008 6.538 eV
▸ S16 B1 0.000 6.564 eV
▸ S17 A2 0.000 6.596 eV
▸ S18 B2 0.000 6.612 eV
▸ S19 A1 0.040 6.692 eV
▸ S20 A2 0.000 6.720 eV
▸ S21 B1 0.001 6.742 eV
▸ S22 B2 0.001 6.845 eV
▸ S23 B2 0.007 6.869 eV
▸ S24 A1 0.000 6.901 eV
▸ S25 B2 0.000 6.918 eV
▸ S26 B1 0.002 6.955 eV
▸ S27 A2 0.000 6.958 eV
▸ S28 B2 0.671 6.985 eV
▸ S29 A1 0.094 7.103 eV
▸ S30 A2 0.000 7.221 eV
▸ S31 B1 0.000 7.284 eV
▸ S32 A1 0.000 7.301 eV
▸ S33 A1 0.309 7.334 eV
▸ S34 B2 0.059 7.340 eV
▸ S35 A2 0.000 7.346 eV
▸ S36 A2 0.000 7.374 eV
▸ S37 B1 0.003 7.380 eV
▸ S38 B2 0.108 7.382 eV
▸ S39 B1 0.000 7.435 eV
▸ S40 B1 0.000 7.483 eV
▸ S41 A2 0.000 7.497 eV
▸ S42 B2 0.354 7.516 eV
▸ S43 A1 0.026 7.541 eV
▸ S44 A2 0.000 7.563 eV
▸ S45 B1 0.005 7.700 eV
▸ S46 A1 0.542 7.750 eV
▸ S47 A2 0.000 7.775 eV
▸ S48 B2 0.041 7.797 eV
▸ S49 B1 0.000 7.827 eV
▸ S50 A2 0.000 7.894 eV
▸ S51 B2 0.540 7.942 eV
▸ S52 A1 0.068 7.958 eV
▸ S53 A2 0.000 7.966 eV
▸ S54 B1 0.000 7.974 eV
▸ S55 A1 0.056 8.031 eV
▸ S56 B1 0.000 8.037 eV
▸ S57 A2 0.000 8.088 eV
▸ S58 B1 0.005 8.108 eV
▸ S59 A2 0.000 8.132 eV
▸ S60 B1 0.001 8.152 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -158916.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:55:43

Legacy ID None

System

Full Name 2,7-Dibromotriphenylene

Short Name 2,7-dibromotriphenylene

Formula C18H10Br2

Mass 386.1 u

Point Group C2v

Orientation yz

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
1781 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM