Octacyclo[14.10.1.14,26.02,14.03,11.05,10.017,22.023,27]octacosa-1(26),2(14),3(11),4(28),5,7,9,12,15,17,19,21,23(27),24-tetradecaene (C28H14) - excitons of #1829

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Ag 0.000 3.159 eV
▸ S2 Bu 0.507 3.310 eV
▸ S3 Bu 0.161 3.709 eV
▸ S4 Ag 0.000 4.307 eV
▸ S5 Bu 0.235 4.365 eV
▸ S6 Ag 0.000 4.686 eV
▸ S7 Bu 0.357 4.764 eV
▸ S8 Ag 0.000 4.798 eV
▸ S9 Bu 1.159 5.002 eV
▸ S10 Ag 0.000 5.174 eV
▸ S11 Ag 0.000 5.236 eV
▸ S12 Bu 0.247 5.330 eV
▸ S13 Bu 1.617 5.549 eV
▸ S14 Ag 0.000 5.622 eV
▸ S15 Ag 0.000 5.681 eV
▸ S16 Bu 0.087 5.732 eV
▸ S17 Bu 0.324 5.864 eV
▸ S18 Au 0.000 5.885 eV
▸ S19 Ag 0.000 6.112 eV
▸ S20 Bu 0.571 6.126 eV
▸ S21 Au 0.000 6.176 eV
▸ S22 Ag 0.000 6.236 eV
▸ S23 Ag 0.000 6.271 eV
▸ S24 Bu 0.098 6.302 eV
▸ S25 Ag 0.000 6.327 eV
▸ S26 Bu 0.069 6.419 eV
▸ S27 Ag 0.000 6.466 eV
▸ S28 Bu 0.708 6.589 eV
▸ S29 Bg 0.000 6.605 eV
▸ S30 Ag 0.000 6.606 eV
▸ S31 Ag 0.000 6.730 eV
▸ S32 Bg 0.000 6.837 eV
▸ S33 Bu 0.114 6.840 eV
▸ S34 Ag 0.000 6.889 eV
▸ S35 Au 0.000 6.918 eV
▸ S36 Ag 0.000 6.926 eV
▸ S37 Ag 0.000 6.987 eV
▸ S38 Bg 0.000 7.029 eV
▸ S39 Au 0.000 7.029 eV
▸ S40 Bu 0.178 7.060 eV
▸ S41 Bu 0.113 7.126 eV
▸ S42 Bu 0.678 7.142 eV
▸ S43 Ag 0.000 7.145 eV
▸ S44 Au 0.000 7.182 eV
▸ S45 Au 0.001 7.228 eV
▸ S46 Au 0.002 7.247 eV
▸ S47 Bg 0.000 7.250 eV
▸ S48 Ag 0.000 7.277 eV
▸ S49 Bu 0.183 7.333 eV
▸ S50 Bg 0.000 7.365 eV
▸ S51 Au 0.007 7.385 eV
▸ S52 Bg 0.000 7.415 eV
▸ S53 Bu 0.072 7.431 eV
▸ S54 Bg 0.000 7.482 eV
▸ S55 Au 0.001 7.486 eV
▸ S56 Bg 0.000 7.518 eV
▸ S57 Bu 0.058 7.539 eV
▸ S58 Ag 0.000 7.573 eV
▸ S59 Bu 0.015 7.634 eV
▸ S60 Ag 0.000 7.647 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29250.86

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:16:51

Legacy ID None

System

Full Name Octacyclo[14.10.1.14,26.02,14.03,11.05,10.017,22.023,27]octacosa-1(26),2(14),3(11),4(28),5,7,9,12,15,17,19,21,23(27),24-tetradecaene

Short Name CID11995190

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
1829 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM