Published April 29, 2026
| Version v1.0
Dataset
Open
IJEHOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of IJEHOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/hlca.200290022 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.003 |
| E(S2) SA-CASSCF / eV | 5.648 |
| E(T1) SA-CASSCF / eV | 3.163 |
| E(T2) SA-CASSCF / eV | 3.406 |
| f(S1) SA-CASSCF | 0.000809456 |
| f(S2) SA-CASSCF | 0.003787368 |
| E(S1) SC-NEVPT2 / eV | 3.267 |
| E(S2) SC-NEVPT2 / eV | 4.757 |
| E(T1) SC-NEVPT2 / eV | 2.954 |
| E(T2) SC-NEVPT2 / eV | 3.002 |
| f(S1) SC-NEVPT2 | 0.000660696 |
| f(S2) SC-NEVPT2 | 0.00318944 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IJEHOU |
| SMILES | COC(=O)C1=C2SSC(=C2NC1=O)c1ccccc1 |
| InChI | InChI=1S/C13H9NO3S2/c1-17-13(16)8-11-9(14-12(8)15)10(18-19-11)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15) |
| Molecular Formula | C13 H9 N1 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IJEHOU&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* |