Octacyclo[14.14.2.02,7.08,32.09,14.017,22.023,31.024,29]dotriaconta-1(30),2,4,6,8(32),9,11,13,15,17,19,21,23(31),24,26,28-hexadecaene (C32H18) - excitons of #2080

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Au 0.268 3.373 eV
▸ S2 Au 0.001 3.618 eV
▸ S3 Ag 0.000 3.949 eV
▸ S4 Ag 0.000 4.179 eV
▸ S5 Ag 0.000 4.451 eV
▸ S6 Ag 0.000 4.620 eV
▸ S7 Au 2.233 4.632 eV
▸ S8 Au 0.097 4.760 eV
▸ S9 Ag 0.000 4.853 eV
▸ S10 Au 0.300 4.873 eV
▸ S11 Ag 0.000 5.034 eV
▸ S12 Au 0.251 5.131 eV
▸ S13 Ag 0.000 5.185 eV
▸ S14 Au 0.295 5.206 eV
▸ S15 Ag 0.000 5.313 eV
▸ S16 Au 0.109 5.385 eV
▸ S17 Ag 0.000 5.559 eV
▸ S18 Au 0.245 5.663 eV
▸ S19 Au 0.117 5.705 eV
▸ S20 Ag 0.000 5.739 eV
▸ S21 Au 0.055 5.782 eV
▸ S22 Ag 0.000 5.949 eV
▸ S23 Au 1.052 5.979 eV
▸ S24 Ag 0.000 5.991 eV
▸ S25 Au 0.545 6.055 eV
▸ S26 Ag 0.000 6.065 eV
▸ S27 Ag 0.000 6.138 eV
▸ S28 Au 0.089 6.249 eV
▸ S29 Ag 0.000 6.257 eV
▸ S30 Au 0.037 6.321 eV
▸ S31 Ag 0.000 6.321 eV
▸ S32 Au 0.071 6.453 eV
▸ S33 Ag 0.000 6.455 eV
▸ S34 Au 0.200 6.495 eV
▸ S35 Au 0.045 6.560 eV
▸ S36 Au 0.090 6.612 eV
▸ S37 Ag 0.000 6.636 eV
▸ S38 Au 0.104 6.676 eV
▸ S39 Ag 0.000 6.676 eV
▸ S40 Ag 0.000 6.704 eV
▸ S41 Au 0.038 6.708 eV
▸ S42 Ag 0.000 6.719 eV
▸ S43 Au 0.434 6.738 eV
▸ S44 Ag 0.000 6.816 eV
▸ S45 Au 0.251 6.826 eV
▸ S46 Ag 0.000 6.834 eV
▸ S47 Au 0.012 6.885 eV
▸ S48 Au 0.005 6.917 eV
▸ S49 Au 0.227 6.974 eV
▸ S50 Ag 0.000 6.993 eV
▸ S51 Ag 0.000 7.015 eV
▸ S52 Au 0.176 7.080 eV
▸ S53 Ag 0.000 7.091 eV
▸ S54 Ag 0.000 7.118 eV
▸ S55 Ag 0.000 7.162 eV
▸ S56 Au 0.017 7.194 eV
▸ S57 Ag 0.000 7.217 eV
▸ S58 Au 0.648 7.218 eV
▸ S59 Ag 0.000 7.240 eV
▸ S60 Ag 0.000 7.294 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33463.51

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 07:45:00

Added 2026-09-14 09:19:35

Legacy ID None

System

Full Name Octacyclo[14.14.2.02,7.08,32.09,14.017,22.023,31.024,29]dotriaconta-1(30),2,4,6,8(32),9,11,13,15,17,19,21,23(31),24,26,28-hexadecaene

Short Name tetrabenzopyrene

Formula C32H18

Mass 402.5 u

Point Group Ci

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
2080 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM