REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.912 eV | ||
| LUMO+2 | None | 0 | -1.068 eV | ||
| LUMO+1 | None | 0 | -2.411 eV | ||
| LUMO ● | None | 0 | -2.552 eV | ||
| HOMO ● | None | 2 | -4.965 eV | ||
| HOMO-1 | None | 2 | -5.594 eV | ||
| HOMO-2 | None | 2 | -6.543 eV | ||
| HOMO-3 | None | 2 | -6.656 eV | ||
| HOMO-4 | None | 2 | -6.749 eV | ||
| HOMO-5 | None | 2 | -6.953 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -43665.69
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-29 07:35:21
Added 2026-08-04 08:27:24
Legacy ID None
System
Full Name H2-tetrabenzoporphyrin
Short Name H2TBP
Formula C36H22N4
Mass 510.6 u
Point Group
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 808 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 994 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries