Published April 29, 2026
| Version v1.0
Dataset
Open
XURYEO
Description
Excited state energies, ORCA output file and optimised ground state geometry of XURYEO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol026578q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.075 |
| E(S2) SA-CASSCF / eV | 5.833 |
| E(T1) SA-CASSCF / eV | 3.707 |
| E(T2) SA-CASSCF / eV | 3.917 |
| f(S1) SA-CASSCF | 0.000727564 |
| f(S2) SA-CASSCF | 0.002462192 |
| E(S1) SC-NEVPT2 / eV | 3.598 |
| E(S2) SC-NEVPT2 / eV | 5.255 |
| E(T1) SC-NEVPT2 / eV | 3.395 |
| E(T2) SC-NEVPT2 / eV | 3.82 |
| f(S1) SC-NEVPT2 | 0.000642482 |
| f(S2) SC-NEVPT2 | 0.002218004 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XURYEO |
| SMILES | CS(=O)C1=C(C2C3CCC(C3)C2C1=O)c1ccccc1 |
| InChI | InChI=1S/C17H18O2S/c1-20(19)17-15(10-5-3-2-4-6-10)13-11-7-8-12(9-11)14(13)16(17)18/h2-6,11-14H,7-9H2,1H3 |
| Molecular Formula | C17 H18 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XURYEO&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* |