5,11-Diphenyltetracene (C30H20) - excitons of #1794

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.214 3.021 eV
▸ S2 Bu 0.000 3.737 eV
▸ S3 Ag 0.000 4.401 eV
▸ S4 Ag 0.000 4.525 eV
▸ S5 Bg 0.000 4.889 eV
▸ S6 Bu 0.715 4.939 eV
▸ S7 Au 0.000 4.986 eV
▸ S8 Bg 0.000 4.990 eV
▸ S9 Au 0.000 5.105 eV
▸ S10 Ag 0.000 5.147 eV
▸ S11 Bu 2.302 5.242 eV
▸ S12 Ag 0.000 5.263 eV
▸ S13 Bu 0.598 5.387 eV
▸ S14 Ag 0.000 5.461 eV
▸ S15 Bg 0.000 5.542 eV
▸ S16 Au 0.000 5.544 eV
▸ S17 Bu 0.182 5.626 eV
▸ S18 Bu 0.032 5.679 eV
▸ S19 Ag 0.000 5.751 eV
▸ S20 Bg 0.000 6.024 eV
▸ S21 Bu 0.139 6.094 eV
▸ S22 Au 0.001 6.247 eV
▸ S23 Ag 0.000 6.298 eV
▸ S24 Bu 0.002 6.342 eV
▸ S25 Ag 0.000 6.342 eV
▸ S26 Ag 0.000 6.451 eV
▸ S27 Bu 0.043 6.493 eV
▸ S28 Ag 0.000 6.506 eV
▸ S29 Au 0.005 6.526 eV
▸ S30 Bg 0.000 6.538 eV
▸ S31 Bg 0.000 6.585 eV
▸ S32 Au 0.001 6.618 eV
▸ S33 Bu 1.160 6.671 eV
▸ S34 Bg 0.000 6.705 eV
▸ S35 Bg 0.000 6.726 eV
▸ S36 Au 0.011 6.740 eV
▸ S37 Bg 0.000 6.775 eV
▸ S38 Ag 0.000 6.846 eV
▸ S39 Au 0.014 6.886 eV
▸ S40 Au 0.003 6.901 eV
▸ S41 Bg 0.000 6.911 eV
▸ S42 Ag 0.000 6.924 eV
▸ S43 Bg 0.000 6.969 eV
▸ S44 Bu 0.239 7.027 eV
▸ S45 Au 0.065 7.032 eV
▸ S46 Ag 0.000 7.048 eV
▸ S47 Bu 0.239 7.056 eV
▸ S48 Bg 0.000 7.103 eV
▸ S49 Ag 0.000 7.146 eV
▸ S50 Au 0.003 7.207 eV
▸ S51 Bu 0.035 7.224 eV
▸ S52 Ag 0.000 7.293 eV
▸ S53 Bg 0.000 7.295 eV
▸ S54 Ag 0.000 7.350 eV
▸ S55 Au 0.018 7.350 eV
▸ S56 Au 0.000 7.384 eV
▸ S57 Bu 0.350 7.450 eV
▸ S58 Ag 0.000 7.464 eV
▸ S59 Bu 0.002 7.507 eV
▸ S60 Au 0.049 7.531 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31421.52

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:59:26

Legacy ID None

System

Full Name 5,11-Diphenyltetracene

Short Name 5,11-diphenyltetracene

Formula C30H20

Mass 380.5 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
1794 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM