REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | Au | 0 | -0.042 eV | ||
| LUMO+2 | B2g | 0 | -0.541 eV | ||
| LUMO+1 | B3u | 0 | -0.833 eV | ||
| LUMO ● | B1g | 0 | -2.735 eV | ||
| HOMO ● | Au | 2 | -8.807 eV | ||
| HOMO-1 | B3u | 2 | -9.531 eV | ||
| HOMO-2 | B3g | 2 | -9.757 eV | ||
| HOMO-3 | B2u | 2 | -9.936 eV | ||
| HOMO-4 | B2g | 2 | -10.258 eV | ||
| HOMO-5 | B3u | 2 | -10.286 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25775.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:29:17
Added 2026-09-10 21:07:19
Legacy ID None
System
Full Name naphthalenetetracarboxylic-diimide
Short Name NTCDI
PubChem CID 79771
Formula C14H6N2O4
Mass 266.2 u
Point Group D2h
Orientation zy
Aliases
6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
BENZO(LMN)[3,8]PHENANTHROLINE-1,3,6,8(2H,7H)-TETRONE
benzo[lmn][3,8]phenanthroline-1,3,6,8 (2h,7h)-tetraone
benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 774 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 989 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1617 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix