TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.398 | 4.378 eV |
| ▸ | S2 | A' | 0.010 | 4.776 eV |
| ▸ | S3 | A" | 0.000 | 5.107 eV |
| ▸ | S4 | A' | 0.350 | 5.108 eV |
| ▸ | S5 | A' | 0.703 | 5.444 eV |
| ▸ | S6 | A' | 0.310 | 5.748 eV |
| ▸ | S7 | A' | 0.009 | 6.151 eV |
| ▸ | S8 | A' | 0.506 | 6.296 eV |
| ▸ | S9 | A' | 0.033 | 6.390 eV |
| ▸ | S10 | A' | 0.006 | 6.555 eV |
| ▸ | S11 | A' | 0.100 | 6.764 eV |
| ▸ | S12 | A' | 0.548 | 6.800 eV |
| ▸ | S13 | A" | 0.001 | 6.892 eV |
| ▸ | S14 | A' | 0.091 | 6.997 eV |
| ▸ | S15 | A' | 0.246 | 7.043 eV |
| ▸ | S16 | A" | 0.000 | 7.105 eV |
| ▸ | S17 | A" | 0.000 | 7.142 eV |
| ▸ | S18 | A' | 0.235 | 7.223 eV |
| ▸ | S19 | A" | 0.004 | 7.350 eV |
| ▸ | S20 | A' | 0.085 | 7.359 eV |
| ▸ | S21 | A" | 0.000 | 7.490 eV |
| ▸ | S22 | A" | 0.003 | 7.534 eV |
| ▸ | S23 | A" | 0.000 | 7.547 eV |
| ▸ | S24 | A' | 0.109 | 7.593 eV |
| ▸ | S25 | A" | 0.003 | 7.638 eV |
| ▸ | S26 | A" | 0.000 | 7.779 eV |
| ▸ | S27 | A' | 0.013 | 7.861 eV |
| ▸ | S28 | A" | 0.000 | 7.884 eV |
| ▸ | S29 | A' | 0.013 | 7.945 eV |
| ▸ | S30 | A" | 0.006 | 7.961 eV |
| ▸ | S31 | A" | 0.000 | 7.976 eV |
| ▸ | S32 | A" | 0.001 | 8.034 eV |
| ▸ | S33 | A' | 0.014 | 8.044 eV |
| ▸ | S34 | A' | 0.011 | 8.086 eV |
| ▸ | S35 | A" | 0.000 | 8.203 eV |
| ▸ | S36 | A" | 0.000 | 8.242 eV |
| ▸ | S37 | A" | 0.000 | 8.301 eV |
| ▸ | S38 | A" | 0.001 | 8.308 eV |
| ▸ | S39 | A' | 0.429 | 8.340 eV |
| ▸ | S40 | A" | 0.002 | 8.346 eV |
| ▸ | S41 | A" | 0.012 | 8.374 eV |
| ▸ | S42 | A" | 0.001 | 8.441 eV |
| ▸ | S43 | A" | 0.001 | 8.494 eV |
| ▸ | S44 | A' | 0.377 | 8.528 eV |
| ▸ | S45 | A" | 0.001 | 8.561 eV |
| ▸ | S46 | A' | 0.161 | 8.609 eV |
| ▸ | S47 | A" | 0.004 | 8.718 eV |
| ▸ | S48 | A' | 0.164 | 8.796 eV |
| ▸ | S49 | A" | 0.000 | 8.800 eV |
| ▸ | S50 | A" | 0.001 | 8.848 eV |
| ▸ | S51 | A' | 0.257 | 8.853 eV |
| ▸ | S52 | A" | 0.004 | 8.878 eV |
| ▸ | S53 | A" | 0.000 | 8.928 eV |
| ▸ | S54 | A' | 0.035 | 8.976 eV |
| ▸ | S55 | A" | 0.000 | 8.991 eV |
| ▸ | S56 | A" | 0.001 | 9.013 eV |
| ▸ | S57 | A' | 0.066 | 9.014 eV |
| ▸ | S58 | A' | 0.008 | 9.077 eV |
| ▸ | S59 | A' | 0.001 | 9.084 eV |
| ▸ | S60 | A" | 0.002 | 9.089 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22884.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:10:12
Added 2026-09-10 20:04:21
Legacy ID None
System
Full Name 4-Methyl-[1]benzofuro[3,2-g]chromen-2-one
Short Name 4-methyl-[1]benzofuro[3,2-g]chromen-2-one
PubChem CID 184462
Formula C16H10O3
Mass 250.3 u
Point Group Cs
Orientation xy
Aliases
2H-Benzofuro(3,2-g)-1-benzopyran-2-one, 4-methyl-
2H-Benzofuro[3,2-g]-1-benzopyran-2-one, 4-methyl-
4-Methyl-(1)benzofuro[3,2-g]chromen-2-one
4-Methyl-2H-[1]benzofuro[3,2-g][1]benzopyran-2-one
4-methyl-2H-benzofuro[3,2-g]chromen-2-one
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 |
|---|---|---|---|---|---|---|---|
| 1348 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix