7-Phenacene (C30H18) - excitons of #1046

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.007 3.824 eV
▸ S2 B1 0.261 4.063 eV
▸ S3 B1 0.001 4.233 eV
▸ S4 A1 0.025 4.492 eV
▸ S5 B1 3.529 4.661 eV
▸ S6 A1 0.007 4.733 eV
▸ S7 A1 0.017 4.895 eV
▸ S8 B1 0.669 4.944 eV
▸ S9 A1 0.319 5.120 eV
▸ S10 B1 0.103 5.188 eV
▸ S11 A1 0.040 5.349 eV
▸ S12 B1 0.046 5.376 eV
▸ S13 B1 0.050 5.427 eV
▸ S14 A1 0.054 5.676 eV
▸ S15 B1 0.046 5.727 eV
▸ S16 B1 0.359 5.736 eV
▸ S17 A1 0.037 5.797 eV
▸ S18 A1 0.004 5.914 eV
▸ S19 B1 0.393 5.941 eV
▸ S20 A1 0.003 5.975 eV
▸ S21 B1 0.104 5.981 eV
▸ S22 A1 0.000 6.149 eV
▸ S23 A1 0.001 6.231 eV
▸ S24 B1 0.029 6.243 eV
▸ S25 A1 0.003 6.326 eV
▸ S26 A1 0.151 6.431 eV
▸ S27 B1 0.025 6.527 eV
▸ S28 A1 0.002 6.546 eV
▸ S29 B1 0.030 6.608 eV
▸ S30 B2 0.000 6.651 eV
▸ S31 A1 0.018 6.744 eV
▸ S32 A2 0.000 6.761 eV
▸ S33 B1 0.011 6.766 eV
▸ S34 B1 0.033 6.814 eV
▸ S35 A1 0.048 6.823 eV
▸ S36 B2 0.000 6.832 eV
▸ S37 B1 0.223 6.929 eV
▸ S38 A2 0.000 6.945 eV
▸ S39 B1 0.056 6.985 eV
▸ S40 A1 0.004 7.029 eV
▸ S41 B1 0.106 7.035 eV
▸ S42 B2 0.007 7.073 eV
▸ S43 A2 0.000 7.074 eV
▸ S44 B2 0.003 7.084 eV
▸ S45 A2 0.000 7.131 eV
▸ S46 A1 0.210 7.145 eV
▸ S47 A2 0.000 7.157 eV
▸ S48 B2 0.000 7.212 eV
▸ S49 A1 0.069 7.232 eV
▸ S50 B2 0.002 7.293 eV
▸ S51 B1 0.114 7.294 eV
▸ S52 B1 0.158 7.339 eV
▸ S53 B2 0.000 7.343 eV
▸ S54 B1 0.050 7.368 eV
▸ S55 A2 0.000 7.379 eV
▸ S56 A1 0.066 7.403 eV
▸ S57 B2 0.000 7.406 eV
▸ S58 B1 0.035 7.436 eV
▸ S59 A1 0.005 7.437 eV
▸ S60 A2 0.000 7.448 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31390.25

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:58:04

Legacy ID None

System

Full Name 7-Phenacene

Short Name 7phenacene

Formula C30H18

Mass 378.5 u

Point Group C2v

Orientation xz

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
28 B3LYP 6-31G* NWChem 0.0 0.0 21
176 6-31G* NWChem -1.0 0.5 175
750 cc-pVTZ NWChem 0.0 0.0
878 cc-pVTZ Orca 0.0 0.0
1046 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
110 HSE06 6-31G* NWChem 0.0 0.0 108
148 OT-RSH 6-31G* NWChem 0.0 0.0 146
69 PBE 6-31G* NWChem 0.0 0.0 66
601 PBE0 6-31G* NWChem 0.0 0.0 614
641 6-31G* NWChem 0.0 0.0 655

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM