H2-tetraphenylporphyrin (C44H30N4) - excitons of #1053

CAM-B3LYP def2-TZVP 96 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B3 0.002 2.241 eV
▸ S2 B2 0.003 2.439 eV
▸ S3 B3 1.212 3.727 eV
▸ S4 B1 0.000 3.848 eV
▸ S5 B2 2.800 3.972 eV
▸ S6 B3 2.069 4.333 eV
▸ S7 A 0.000 4.338 eV
▸ S8 B2 0.167 4.422 eV
▸ S9 B2 0.000 4.490 eV
▸ S10 A 0.000 4.503 eV
▸ S11 B1 0.000 4.665 eV
▸ S12 B3 0.000 4.668 eV
▸ S13 B1 0.001 4.698 eV
▸ S14 B1 0.000 4.756 eV
▸ S15 A 0.000 4.814 eV
▸ S16 A 0.000 4.837 eV
▸ S17 B2 0.007 4.851 eV
▸ S18 B3 0.025 4.863 eV
▸ S19 B1 0.008 4.863 eV
▸ S20 B1 0.001 4.941 eV
▸ S21 B2 0.443 4.960 eV
▸ S22 A 0.000 5.066 eV
▸ S23 B3 0.050 5.098 eV
▸ S24 B2 0.052 5.110 eV
▸ S25 A 0.000 5.123 eV
▸ S26 B1 0.000 5.140 eV
▸ S27 B3 0.001 5.148 eV
▸ S28 B1 0.007 5.181 eV
▸ S29 B2 0.013 5.185 eV
▸ S30 B3 0.010 5.188 eV
▸ S31 B2 0.060 5.201 eV
▸ S32 A 0.000 5.230 eV
▸ S33 A 0.000 5.234 eV
▸ S34 A 0.000 5.266 eV
▸ S35 B3 0.184 5.284 eV
▸ S36 B1 0.000 5.295 eV
▸ S37 A 0.000 5.320 eV
▸ S38 B1 0.000 5.355 eV
▸ S39 B2 0.083 5.370 eV
▸ S40 B3 0.205 5.372 eV
▸ S41 B1 0.000 5.381 eV
▸ S42 B2 0.000 5.418 eV
▸ S43 A 0.000 5.419 eV
▸ S44 B3 0.002 5.426 eV
▸ S45 B3 0.069 5.458 eV
▸ S46 B2 0.033 5.469 eV
▸ S47 B1 0.004 5.503 eV
▸ S48 A 0.000 5.503 eV
▸ S49 B1 0.000 5.584 eV
▸ S50 A 0.000 5.641 eV
▸ S51 B2 0.000 5.657 eV
▸ S52 B3 0.005 5.661 eV
▸ S53 A 0.000 5.661 eV
▸ S54 B3 0.006 5.672 eV
▸ S55 B2 0.010 5.672 eV
▸ S56 B1 0.001 5.684 eV
▸ S57 A 0.000 5.898 eV
▸ S58 B1 0.000 6.001 eV
▸ S59 B1 0.000 6.380 eV
▸ S60 B3 0.197 6.382 eV
▸ S61 B1 0.000 6.403 eV
▸ S62 B2 0.013 6.410 eV
▸ S63 B3 0.095 6.421 eV
▸ S64 A 0.000 6.423 eV
▸ S65 A 0.000 6.466 eV
▸ S66 B1 0.000 6.550 eV
▸ S67 A 0.000 6.590 eV
▸ S68 B2 0.048 6.611 eV
▸ S69 B3 0.219 6.635 eV
▸ S70 B1 0.000 6.704 eV
▸ S71 B3 0.189 6.773 eV
▸ S72 B1 0.004 6.797 eV
▸ S73 B2 0.126 6.811 eV
▸ S74 B2 0.057 6.842 eV
▸ S75 A 0.000 6.848 eV
▸ S76 B3 0.095 6.851 eV
▸ S77 B2 0.016 6.859 eV
▸ S78 B3 0.060 6.921 eV
▸ S79 B2 0.008 6.948 eV
▸ S80 B1 0.001 6.950 eV
▸ S81 B3 0.069 6.957 eV
▸ S82 A 0.000 6.983 eV
▸ S83 B2 0.009 6.984 eV
▸ S84 A 0.000 6.988 eV
▸ S85 B3 0.004 6.993 eV
▸ S86 B2 0.004 7.003 eV
▸ S87 B3 0.001 7.024 eV
▸ S88 B2 0.000 7.082 eV
▸ S89 B1 0.008 7.097 eV
▸ S90 B1 0.088 7.122 eV
▸ S91 B2 0.001 7.123 eV
▸ S92 B3 0.049 7.137 eV
▸ S93 A 0.000 7.151 eV
▸ S94 B3 0.003 7.186 eV
▸ S95 B1 0.006 7.193 eV
▸ S96 A 0.000 7.199 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -52057.69

Code Orca 6.1.0

Author Peter Puschnig

Date 2026-08-20 13:30:30

Added 2026-08-20 15:01:55

Legacy ID None

System

Full Name H2-tetraphenylporphyrin

Short Name H2TPP

Formula C44H30N4

Mass 614.8 u

Point Group D2

Orientation yx

Further Reading

Further Reading H2-tetraphenylporphyrin

  1. Charge-promoted self-metalation of porphyrins on an oxide surface

    L. Egger, M. Hollerer, C. Kern, H. Herrmann, P. Hurdax, A. Haags, X. Yang, A. Gottwald, M. Richter, S. Soubatch, F. S. Tautz, G. Koller, P. Puschnig, M. G. Ramsey, and M. Sterrer

    Angew. Chem. Int. Ed. 60, 5078 (2021)

    doi.org/10.1002/anie.202015187

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
46 B3LYP 6-31G* NWChem 0.0 0.0 42
390 6-31G* NWChem 0.0 0.0 396
727 6-31G* NWChem -1.0 0.5 193
927 cc-pVTZ Orca 0.0 0.0
1053 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
128 HSE06 6-31G* NWChem 0.0 0.0 126
87 PBE 6-31G* NWChem 0.0 0.0 84

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM