TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.001 | 4.354 eV |
| ▸ | S2 | B2g | 0.000 | 4.462 eV |
| ▸ | S3 | B3u | 0.042 | 4.811 eV |
| ▸ | S4 | B3g | 0.000 | 4.857 eV |
| ▸ | S5 | Au | 0.000 | 4.919 eV |
| ▸ | S6 | B2u | 0.063 | 5.222 eV |
| ▸ | S7 | Au | 0.000 | 5.827 eV |
| ▸ | S8 | B3g | 0.000 | 5.998 eV |
| ▸ | S9 | B2g | 0.000 | 6.257 eV |
| ▸ | S10 | B1u | 0.001 | 6.264 eV |
| ▸ | S11 | B1g | 0.000 | 6.365 eV |
| ▸ | S12 | B2u | 0.055 | 6.466 eV |
| ▸ | S13 | B3u | 1.337 | 6.472 eV |
| ▸ | S14 | B2u | 0.561 | 6.710 eV |
| ▸ | S15 | B1g | 0.000 | 6.973 eV |
| ▸ | S16 | B1u | 0.000 | 7.082 eV |
| ▸ | S17 | B2g | 0.000 | 7.109 eV |
| ▸ | S18 | Au | 0.000 | 7.195 eV |
| ▸ | S19 | Ag | 0.000 | 7.197 eV |
| ▸ | S20 | Ag | 0.000 | 7.343 eV |
| ▸ | S21 | B3g | 0.000 | 7.354 eV |
| ▸ | S22 | B3u | 0.074 | 7.428 eV |
| ▸ | S23 | B3g | 0.000 | 7.781 eV |
| ▸ | S24 | Au | 0.000 | 7.827 eV |
| ▸ | S25 | Au | 0.000 | 7.966 eV |
| ▸ | S26 | B1g | 0.000 | 8.039 eV |
| ▸ | S27 | B1u | 0.001 | 8.394 eV |
| ▸ | S28 | B1u | 0.005 | 8.501 eV |
| ▸ | S29 | B2g | 0.000 | 8.586 eV |
| ▸ | S30 | B3g | 0.000 | 8.631 eV |
| ▸ | S31 | B2u | 0.322 | 8.634 eV |
| ▸ | S32 | B1g | 0.000 | 8.703 eV |
| ▸ | S33 | Au | 0.000 | 8.873 eV |
| ▸ | S34 | Ag | 0.000 | 8.979 eV |
| ▸ | S35 | Ag | 0.000 | 8.986 eV |
| ▸ | S36 | B3u | 0.028 | 9.024 eV |
| ▸ | S37 | B2g | 0.000 | 9.113 eV |
| ▸ | S38 | B1u | 0.003 | 9.134 eV |
| ▸ | S39 | B2g | 0.000 | 9.164 eV |
| ▸ | S40 | B3g | 0.000 | 9.203 eV |
| ▸ | S41 | Au | 0.000 | 9.258 eV |
| ▸ | S42 | B1g | 0.000 | 9.272 eV |
| ▸ | S43 | B2u | 0.067 | 9.328 eV |
| ▸ | S44 | B1u | 0.001 | 9.360 eV |
| ▸ | S45 | B3g | 0.000 | 9.382 eV |
| ▸ | S46 | B2g | 0.000 | 9.441 eV |
| ▸ | S47 | B2u | 0.112 | 9.564 eV |
| ▸ | S48 | B1g | 0.000 | 9.632 eV |
| ▸ | S49 | B1g | 0.000 | 9.653 eV |
| ▸ | S50 | B3u | 0.000 | 9.687 eV |
| ▸ | S51 | B2u | 0.052 | 9.728 eV |
| ▸ | S52 | B1u | 0.016 | 9.740 eV |
| ▸ | S53 | Ag | 0.000 | 9.760 eV |
| ▸ | S54 | B2g | 0.000 | 9.787 eV |
| ▸ | S55 | B3g | 0.000 | 9.796 eV |
| ▸ | S56 | B3u | 0.436 | 9.798 eV |
| ▸ | S57 | Ag | 0.000 | 9.944 eV |
| ▸ | S58 | Au | 0.000 | 9.952 eV |
| ▸ | S59 | B1u | 0.012 | 10.036 eV |
| ▸ | S60 | B2u | 0.287 | 10.056 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22674.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:46:33
Added 2026-09-10 21:08:16
Legacy ID None
System
Full Name Furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
Short Name PMDA
PubChem CID 6966
Formula C10H2O6
Mass 218.1 u
Point Group D2h
Orientation xy
Aliases
1,2,4,5 Benzenetetracarboxylic 1,2:4,5 dianhydride
1,2,4,5-Benzenetetracarboxylic 1,2:4,5-dianhydride
1,2,4,5-BENZENETETRACARBOXYLIC ACID 1,2:4,5-DIANHYDRIDE
1H,3H-Benzo(1,2-c:4,5-c')difuran-1,3,5,7-tetrone
1H,3H-Benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetrone
1H,3H-furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
Benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetraone
furano[3,4-f]isobenzofuran-1,3,5,7-tetraone
furo[3,4-f]isobenzofuran-1,3,5,7-tetrone
Pyromellitic 1,2:4,5-dianhydride
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1622 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix