Lead(II) 2,3-naphthalocyanine (C48H24N8Pb) - excitons of #2345

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.873 1.900 eV
▸ S2 B1 0.873 1.900 eV
▸ S3 A2 0.000 3.209 eV
▸ S4 B1 0.028 3.346 eV
▸ S5 B2 0.028 3.346 eV
▸ S6 A2 0.000 3.388 eV
▸ S7 B1 0.510 3.524 eV
▸ S8 B2 0.510 3.524 eV
▸ S9 A1 0.000 3.634 eV
▸ S10 A2 0.000 3.748 eV
▸ S11 B1 0.056 3.757 eV
▸ S12 B2 0.056 3.757 eV
▸ S13 A1 0.005 3.760 eV
▸ S14 A1 0.000 3.778 eV
▸ S15 A2 0.000 3.819 eV
▸ S16 B2 0.003 4.066 eV
▸ S17 B1 0.003 4.066 eV
▸ S18 A2 0.000 4.067 eV
▸ S19 B2 0.022 4.102 eV
▸ S20 B1 0.022 4.102 eV
▸ S21 B2 0.010 4.136 eV
▸ S22 B1 0.010 4.136 eV
▸ S23 A2 0.000 4.172 eV
▸ S24 A2 0.000 4.293 eV
▸ S25 B1 0.856 4.330 eV
▸ S26 B2 0.856 4.330 eV
▸ S27 B1 0.831 4.387 eV
▸ S28 B2 0.831 4.387 eV
▸ S29 A1 0.000 4.451 eV
▸ S30 A2 0.000 4.463 eV
▸ S31 A1 0.012 4.465 eV
▸ S32 A1 0.000 4.529 eV
▸ S33 B1 0.338 4.591 eV
▸ S34 B2 0.338 4.591 eV
▸ S35 A1 0.013 4.625 eV
▸ S36 A2 0.000 4.671 eV
▸ S37 A1 0.001 4.891 eV
▸ S38 B1 0.066 4.913 eV
▸ S39 B2 0.066 4.913 eV
▸ S40 A2 0.000 4.968 eV
▸ S41 A1 0.000 4.972 eV
▸ S42 A2 0.000 4.986 eV
▸ S43 B2 0.501 5.009 eV
▸ S44 B1 0.501 5.009 eV
▸ S45 B1 0.126 5.074 eV
▸ S46 B2 0.126 5.074 eV
▸ S47 A2 0.000 5.265 eV
▸ S48 B1 0.218 5.316 eV
▸ S49 B2 0.218 5.316 eV
▸ S50 A2 0.000 5.334 eV
▸ S51 B2 0.976 5.435 eV
▸ S52 B1 0.976 5.435 eV
▸ S53 A1 0.000 5.442 eV
▸ S54 A1 0.023 5.493 eV
▸ S55 B2 0.098 5.494 eV
▸ S56 B1 0.098 5.494 eV
▸ S57 A2 0.000 5.564 eV
▸ S58 B2 0.217 5.664 eV
▸ S59 B1 0.217 5.664 eV
▸ S60 A1 0.001 5.685 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -67319.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 16:24:07

Added 2026-09-15 11:15:05

Legacy ID None

System

Full Name Lead(II) 2,3-naphthalocyanine

Short Name PbNc

Formula C48H24N8Pb

Mass 920.0 u

Point Group C2v

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
2345 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM