REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -0.706 eV | ||
| LUMO+2 | None | 0 | -1.094 eV | ||
| LUMO+1 | None | 0 | -2.033 eV | ||
| LUMO ● | None | 0 | -2.033 eV | ||
| HOMO ● | None | 1 | -4.593 eV | ||
| HOMO-1 | None | 1 | -5.404 eV | ||
| HOMO-2 | None | 1 | -6.043 eV | ||
| HOMO-3 | None | 1 | -6.044 eV | ||
| HOMO-4 | None | 1 | -6.543 eV | ||
| HOMO-5 | None | 1 | -6.559 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.5
Total Energy [eV] -81244.20
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:47:17
Added 2026-07-23 15:45:30
Legacy ID 312
System
Full Name Co-tetrabenzoporphyrin
Short Name CoTBP
Formula C36H20CoN4
Mass 567.5 u
Point Group
Orientation yx
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 308 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 312 | |
| 998 | cc-pVTZ | Orca | 0.0 | 0.5 | |||
| 313 | def2-TZVPD | NWChem | 0.0 | 0.5 | 318 |
Input File
Output File
Coefficients
Serving Binaries