Octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene (C28H14) - excitons of #1992

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 Bu 0.562 2.746 eV
▸ S2 Bu 0.005 3.341 eV
▸ S3 Ag 0.000 3.401 eV
▸ S4 Ag 0.000 3.479 eV
▸ S5 Bu 0.553 4.376 eV
▸ S6 Ag 0.000 4.425 eV
▸ S7 Bu 1.152 4.541 eV
▸ S8 Ag 0.000 4.597 eV
▸ S9 Bu 0.318 4.656 eV
▸ S10 Ag 0.000 4.661 eV
▸ S11 Ag 0.000 4.806 eV
▸ S12 Ag 0.000 5.190 eV
▸ S13 Bu 0.060 5.231 eV
▸ S14 Ag 0.000 5.407 eV
▸ S15 Bu 0.069 5.548 eV
▸ S16 Ag 0.000 5.590 eV
▸ S17 Bu 0.205 5.772 eV
▸ S18 Au 0.000 5.804 eV
▸ S19 Ag 0.000 5.844 eV
▸ S20 Bu 1.848 5.863 eV
▸ S21 Bu 1.963 5.918 eV
▸ S22 Bu 0.217 6.040 eV
▸ S23 Ag 0.000 6.111 eV
▸ S24 Au 0.000 6.124 eV
▸ S25 Ag 0.000 6.127 eV
▸ S26 Au 0.000 6.229 eV
▸ S27 Bg 0.000 6.238 eV
▸ S28 Ag 0.000 6.276 eV
▸ S29 Ag 0.000 6.334 eV
▸ S30 Bg 0.000 6.352 eV
▸ S31 Bu 0.272 6.365 eV
▸ S32 Au 0.000 6.371 eV
▸ S33 Bu 0.498 6.446 eV
▸ S34 Ag 0.000 6.568 eV
▸ S35 Bg 0.000 6.637 eV
▸ S36 Bg 0.000 6.696 eV
▸ S37 Bu 0.280 6.745 eV
▸ S38 Ag 0.000 6.793 eV
▸ S39 Bu 0.157 6.810 eV
▸ S40 Bu 0.061 6.865 eV
▸ S41 Bg 0.000 6.875 eV
▸ S42 Bu 0.022 6.960 eV
▸ S43 Au 0.000 7.040 eV
▸ S44 Ag 0.000 7.063 eV
▸ S45 Bu 0.246 7.065 eV
▸ S46 Bg 0.000 7.079 eV
▸ S47 Au 0.000 7.085 eV
▸ S48 Bg 0.000 7.088 eV
▸ S49 Au 0.000 7.130 eV
▸ S50 Bu 0.009 7.138 eV
▸ S51 Ag 0.000 7.205 eV
▸ S52 Au 0.000 7.259 eV
▸ S53 Ag 0.000 7.266 eV
▸ S54 Bu 0.012 7.293 eV
▸ S55 Au 0.000 7.333 eV
▸ S56 Ag 0.000 7.366 eV
▸ S57 Bg 0.000 7.367 eV
▸ S58 Bu 0.034 7.389 eV
▸ S59 Bg 0.000 7.410 eV
▸ S60 Ag 0.000 7.438 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29251.80

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:36:45

Legacy ID None

System

Full Name Octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene

Short Name CID90969549

Formula C28H14

Mass 350.4 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
1992 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM