Published April 29, 2026
| Version v1.0
Dataset
Open
HURXOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of HURXOH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536802023723 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.333 |
| E(S2) SA-CASSCF / eV | 5.585 |
| E(T1) SA-CASSCF / eV | 3.538 |
| E(T2) SA-CASSCF / eV | 3.91 |
| f(S1) SA-CASSCF | 0.001689056 |
| f(S2) SA-CASSCF | 0.458711378 |
| E(S1) SC-NEVPT2 / eV | 3.035 |
| E(S2) SC-NEVPT2 / eV | 3.088 |
| E(T1) SC-NEVPT2 / eV | 2.944 |
| E(T2) SC-NEVPT2 / eV | 2.986 |
| f(S1) SC-NEVPT2 | 0.00118289 |
| f(S2) SC-NEVPT2 | 0.253587987 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HURXOH |
| SMILES | C1COC2=C(O1)SC(S2)=C1SC2=NSN=C2S1 |
| InChI | InChI=1S/C8H4N2O2S5/c1-2-12-6-5(11-1)15-8(16-6)7-13-3-4(14-7)10-17-9-3/h1-2H2 |
| Molecular Formula | C8 H4 N2 O2 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HURXOH&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* |