Published April 29, 2026
| Version v1.0
Dataset
Open
KOHZOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOHZOX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.9 MB)
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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 | 4.737 |
| E(S2) SA-CASSCF / eV | 5.11 |
| E(T1) SA-CASSCF / eV | 4.118 |
| E(T2) SA-CASSCF / eV | 4.442 |
| f(S1) SA-CASSCF | 0.02607389 |
| f(S2) SA-CASSCF | 0.056275432 |
| E(S1) SC-NEVPT2 / eV | 4.037 |
| E(S2) SC-NEVPT2 / eV | 4.489 |
| E(T1) SC-NEVPT2 / eV | 3.71 |
| E(T2) SC-NEVPT2 / eV | 4.121 |
| f(S1) SC-NEVPT2 | 0.022222185 |
| f(S2) SC-NEVPT2 | 0.049438167 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOHZOX |
| SMILES | CN(CCc1ccccc1)C(=NH2+ )P(=Se )(Se- )c1ccccc1 |
| InChI | InChI=1S/C16H19N2PSe2/c1-18(13-12-14-8-4-2-5-9-14)16(17)19(20,21)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3,(H,20,21) |
| Molecular Formula | C16 H19 N2 P1 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOHZOX&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* |