Published April 29, 2026
| Version v1.0
Dataset
Open
JOZYIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of JOZYIG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(57.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270192001811 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.443 |
| E(S2) SA-CASSCF / eV | 5.374 |
| E(T1) SA-CASSCF / eV | 4.308 |
| E(T2) SA-CASSCF / eV | 4.536 |
| f(S1) SA-CASSCF | 0.066702072 |
| f(S2) SA-CASSCF | 0.025326322 |
| E(S1) SC-NEVPT2 / eV | 3.395 |
| E(S2) SC-NEVPT2 / eV | 3.461 |
| E(T1) SC-NEVPT2 / eV | 3.349 |
| E(T2) SC-NEVPT2 / eV | 4.121 |
| f(S1) SC-NEVPT2 | 0.050968695 |
| f(S2) SC-NEVPT2 | 0.016311984 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JOZYIG |
| SMILES | Nc1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C24H21N2P/c25-23-18-10-11-19-24(23)26-27(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H,25H2 |
| Molecular Formula | C24 H21 N2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JOZYIG&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* |