Published April 29, 2026
| Version v1.0
Dataset
Open
KOHZUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOHZUD. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b813406p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.323 |
| E(S2) SA-CASSCF / eV | 4.745 |
| E(T1) SA-CASSCF / eV | 3.857 |
| E(T2) SA-CASSCF / eV | 4.135 |
| f(S1) SA-CASSCF | 0.014759759 |
| f(S2) SA-CASSCF | 0.111546737 |
| E(S1) SC-NEVPT2 / eV | 4.018 |
| E(S2) SC-NEVPT2 / eV | 4.355 |
| E(T1) SC-NEVPT2 / eV | 3.625 |
| E(T2) SC-NEVPT2 / eV | 3.972 |
| f(S1) SC-NEVPT2 | 0.013720213 |
| f(S2) SC-NEVPT2 | 0.102363981 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOHZUD |
| SMILES | NH2+ =C(NCCCc1ccccc1)P(=Se )(Se- )c1ccccc1 |
| InChI | InChI=1S/C16H19N2PSe2/c17-16(19(20,21)15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H2,17,18)(H,20,21) |
| Molecular Formula | C16 H19 N2 P1 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOHZUD&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |