Lead(II) phthalocyanine (C32H16N8Pb) - excitons of #2346

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.571 2.150 eV
▸ S2 B1 0.571 2.150 eV
▸ S3 B1 0.199 3.470 eV
▸ S4 B2 0.199 3.470 eV
▸ S5 A2 0.000 3.957 eV
▸ S6 A1 0.000 3.965 eV
▸ S7 B2 0.034 3.979 eV
▸ S8 B1 0.034 3.979 eV
▸ S9 A2 0.000 4.016 eV
▸ S10 B1 0.002 4.047 eV
▸ S11 B2 0.002 4.047 eV
▸ S12 B2 0.008 4.100 eV
▸ S13 B1 0.008 4.100 eV
▸ S14 A1 0.000 4.231 eV
▸ S15 A2 0.000 4.316 eV
▸ S16 A1 0.000 4.395 eV
▸ S17 A2 0.000 4.403 eV
▸ S18 B1 0.565 4.407 eV
▸ S19 B2 0.564 4.407 eV
▸ S20 A2 0.000 4.459 eV
▸ S21 A1 0.000 4.463 eV
▸ S22 A1 0.000 4.547 eV
▸ S23 A2 0.000 4.550 eV
▸ S24 B2 0.620 4.586 eV
▸ S25 B1 0.620 4.586 eV
▸ S26 A1 0.023 4.610 eV
▸ S27 A2 0.000 4.618 eV
▸ S28 B2 0.405 4.632 eV
▸ S29 B1 0.405 4.632 eV
▸ S30 A2 0.000 4.637 eV
▸ S31 A2 0.000 4.689 eV
▸ S32 B1 0.025 4.720 eV
▸ S33 B2 0.025 4.720 eV
▸ S34 A1 0.000 4.811 eV
▸ S35 B2 0.002 4.987 eV
▸ S36 B1 0.002 4.987 eV
▸ S37 B1 0.047 5.167 eV
▸ S38 B2 0.047 5.167 eV
▸ S39 B1 0.036 5.462 eV
▸ S40 B2 0.036 5.462 eV
▸ S41 A1 0.003 5.642 eV
▸ S42 B2 0.229 5.694 eV
▸ S43 B1 0.229 5.694 eV
▸ S44 A2 0.000 5.717 eV
▸ S45 A2 0.000 5.772 eV
▸ S46 B1 0.899 5.795 eV
▸ S47 B2 0.899 5.795 eV
▸ S48 A1 0.000 5.800 eV
▸ S49 A1 0.000 5.947 eV
▸ S50 A2 0.000 6.008 eV
▸ S51 A1 0.000 6.023 eV
▸ S52 A2 0.000 6.096 eV
▸ S53 A1 0.141 6.137 eV
▸ S54 A2 0.000 6.215 eV
▸ S55 B1 0.360 6.280 eV
▸ S56 B2 0.360 6.280 eV
▸ S57 A1 0.001 6.294 eV
▸ S58 A2 0.000 6.311 eV
▸ S59 A1 0.000 6.393 eV
▸ S60 B2 0.009 6.419 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50599.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 22:16:23

Added 2026-09-15 11:16:33

Legacy ID None

System

Full Name Lead(II) phthalocyanine

Short Name PbPc

Formula C32H16N8Pb

Mass 719.7 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
2346 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM