1,7-Diphenylcoronene (C36H20) - excitons of #1775

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Bu 0.001 3.589 eV
▸ S2 Bu 0.007 3.896 eV
▸ S3 Ag 0.000 4.683 eV
▸ S4 Ag 0.000 4.729 eV
▸ S5 Ag 0.000 4.745 eV
▸ S6 Bu 2.145 4.840 eV
▸ S7 Bu 1.182 4.910 eV
▸ S8 Ag 0.000 5.044 eV
▸ S9 Ag 0.000 5.159 eV
▸ S10 Ag 0.000 5.192 eV
▸ S11 Ag 0.000 5.243 eV
▸ S12 Au 0.001 5.519 eV
▸ S13 Bg 0.000 5.520 eV
▸ S14 Ag 0.000 5.689 eV
▸ S15 Ag 0.000 5.710 eV
▸ S16 Au 0.001 5.787 eV
▸ S17 Bg 0.000 5.794 eV
▸ S18 Ag 0.000 5.887 eV
▸ S19 Bu 0.003 5.891 eV
▸ S20 Bg 0.000 5.895 eV
▸ S21 Au 0.000 5.903 eV
▸ S22 Ag 0.000 5.948 eV
▸ S23 Ag 0.000 6.064 eV
▸ S24 Ag 0.000 6.084 eV
▸ S25 Au 0.001 6.100 eV
▸ S26 Bu 0.004 6.103 eV
▸ S27 Bg 0.000 6.108 eV
▸ S28 Bu 0.020 6.138 eV
▸ S29 Bg 0.000 6.148 eV
▸ S30 Au 0.010 6.164 eV
▸ S31 Ag 0.000 6.262 eV
▸ S32 Bu 0.006 6.277 eV
▸ S33 Bu 0.002 6.283 eV
▸ S34 Ag 0.000 6.283 eV
▸ S35 Ag 0.000 6.312 eV
▸ S36 Bu 0.021 6.352 eV
▸ S37 Bu 0.001 6.366 eV
▸ S38 Bu 0.003 6.431 eV
▸ S39 Ag 0.000 6.506 eV
▸ S40 Bu 0.549 6.573 eV
▸ S41 Ag 0.000 6.647 eV
▸ S42 Ag 0.000 6.673 eV
▸ S43 Bg 0.000 6.770 eV
▸ S44 Ag 0.000 6.777 eV
▸ S45 Bg 0.000 6.800 eV
▸ S46 Ag 0.000 6.818 eV
▸ S47 Bu 2.914 6.848 eV
▸ S48 Bg 0.000 6.856 eV
▸ S49 Bg 0.000 6.870 eV
▸ S50 Bu 1.255 6.951 eV
▸ S51 Bu 0.175 7.006 eV
▸ S52 Bu 0.231 7.081 eV
▸ S53 Bu 0.572 7.102 eV
▸ S54 Au 0.001 7.120 eV
▸ S55 Bu 0.448 7.170 eV
▸ S56 Au 0.013 7.180 eV
▸ S57 Bg 0.000 7.187 eV
▸ S58 Au 0.090 7.198 eV
▸ S59 Bg 0.000 7.225 eV
▸ S60 Bg 0.000 7.303 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37644.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 12:26:25

Added 2026-09-14 06:53:37

Legacy ID None

System

Full Name 1,7-Diphenylcoronene

Short Name 1,7-diphenylcoronene

PubChem CID 11690991

Formula C36H20

Mass 452.6 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
1775 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM