H2-phthalocyanine (C32H18N8) - excitons of #1051

CAM-B3LYP def2-TZVP 80 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 0.648 2.213 eV
▸ S2 B3u 0.753 2.278 eV
▸ S3 B2u 0.179 3.644 eV
▸ S4 B1g 0.000 3.646 eV
▸ S5 Ag 0.000 4.011 eV
▸ S6 B1g 0.000 4.100 eV
▸ S7 B3u 0.182 4.114 eV
▸ S8 B2g 0.000 4.165 eV
▸ S9 B3g 0.000 4.198 eV
▸ S10 Ag 0.000 4.211 eV
▸ S11 B3u 0.013 4.335 eV
▸ S12 Au 0.000 4.341 eV
▸ S13 B1g 0.000 4.361 eV
▸ S14 Ag 0.000 4.368 eV
▸ S15 B3u 0.450 4.467 eV
▸ S16 B3u 0.342 4.480 eV
▸ S17 B1u 0.006 4.497 eV
▸ S18 B2u 2.399 4.506 eV
▸ S19 B1g 0.000 4.535 eV
▸ S20 Ag 0.000 4.536 eV
▸ S21 B3g 0.000 4.536 eV
▸ S22 B1g 0.000 4.552 eV
▸ S23 B2u 0.255 4.560 eV
▸ S24 B2u 0.005 4.621 eV
▸ S25 B1u 0.001 4.621 eV
▸ S26 Au 0.000 4.673 eV
▸ S27 B3u 1.356 4.688 eV
▸ S28 B2g 0.000 4.795 eV
▸ S29 B1g 0.000 4.798 eV
▸ S30 B2u 0.096 4.825 eV
▸ S31 Ag 0.000 4.850 eV
▸ S32 Au 0.000 5.118 eV
▸ S33 B3u 0.419 5.206 eV
▸ S34 B2u 0.300 5.213 eV
▸ S35 B1u 0.000 5.234 eV
▸ S36 B2g 0.000 5.373 eV
▸ S37 B3g 0.000 5.390 eV
▸ S38 Ag 0.000 5.609 eV
▸ S39 B3u 0.044 5.655 eV
▸ S40 B2u 0.003 5.715 eV
▸ S41 Ag 0.000 5.748 eV
▸ S42 B1g 0.000 5.983 eV
▸ S43 B1g 0.000 6.068 eV
▸ S44 B2u 0.116 6.179 eV
▸ S45 Ag 0.000 6.195 eV
▸ S46 Au 0.000 6.254 eV
▸ S47 B1g 0.000 6.293 eV
▸ S48 B3u 0.247 6.319 eV
▸ S49 Ag 0.000 6.361 eV
▸ S50 B2u 0.270 6.370 eV
▸ S51 Au 0.000 6.470 eV
▸ S52 B3g 0.000 6.480 eV
▸ S53 B1g 0.000 6.521 eV
▸ S54 B3u 0.222 6.531 eV
▸ S55 Ag 0.000 6.553 eV
▸ S56 Ag 0.000 6.579 eV
▸ S57 B2g 0.000 6.588 eV
▸ S58 B1g 0.000 6.615 eV
▸ S59 B2u 0.253 6.665 eV
▸ S60 B1g 0.000 6.676 eV
▸ S61 Au 0.000 6.690 eV
▸ S62 B2g 0.000 6.708 eV
▸ S63 B3g 0.000 6.726 eV
▸ S64 Au 0.000 6.738 eV
▸ S65 B1u 0.004 6.769 eV
▸ S66 B2u 0.332 6.783 eV
▸ S67 B3u 0.015 6.806 eV
▸ S68 Ag 0.000 6.810 eV
▸ S69 B3u 0.285 6.845 eV
▸ S70 B2g 0.000 6.851 eV
▸ S71 Au 0.000 6.851 eV
▸ S72 B1g 0.000 6.908 eV
▸ S73 B2g 0.000 6.922 eV
▸ S74 B3u 0.549 6.923 eV
▸ S75 Ag 0.000 6.941 eV
▸ S76 B1u 0.000 6.942 eV
▸ S77 B1u 0.000 6.945 eV
▸ S78 B2g 0.000 6.963 eV
▸ S79 B3g 0.000 6.964 eV
▸ S80 Ag 0.000 7.001 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45382.50

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 15:00:39

Legacy ID None

System

Full Name H2-phthalocyanine

Short Name H2Pc

Formula C32H18N8

Mass 514.6 u

Point Group D2h

Orientation yx

Further Reading

Further Reading H2-phthalocyanine

  1. Angle-resolved photoemission spectroscopy of ultrathin films of H_2-phthalocyanine on MoS₂ surfaces

    N. Ueno, K. Suzuki, S. Hasegawa, K. Kamiya, K. Seki, and H. Inokuchi

    The Journal of Chemical Physics 99(9), 7169 (1993)

    doi.org/10.1063/1.465433

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
40 B3LYP 6-31G* NWChem 0.0 0.0 36
188 6-31G* NWChem -1.0 0.5 187
622 6-31G* NWChem 1.0 0.5 635
788 cc-pVTZ NWChem 0.0 0.0
918 cc-pVTZ Orca 0.0 0.0
1051 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
122 HSE06 6-31G* NWChem 0.0 0.0 120
81 PBE 6-31G* NWChem 0.0 0.0 78
617 PBE0 6-31G* NWChem 0.0 0.0 630
656 6-31G* NWChem 0.0 0.0 671

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM