Published April 29, 2026
| Version v1.0
Dataset
Open
BOQHIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOQHIY. Full dataset available here: BenchmarkSet1500.csv.
Files
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(17.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270199010203 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.28 |
| E(S2) SA-CASSCF / eV | 4.473 |
| E(T1) SA-CASSCF / eV | 3.098 |
| E(T2) SA-CASSCF / eV | 4.087 |
| f(S1) SA-CASSCF | 0.746898368 |
| f(S2) SA-CASSCF | 0.036054518 |
| E(S1) SC-NEVPT2 / eV | 1.805 |
| E(S2) SC-NEVPT2 / eV | 3.298 |
| E(T1) SC-NEVPT2 / eV | 1.715 |
| E(T2) SC-NEVPT2 / eV | 2.793 |
| f(S1) SC-NEVPT2 | 0.575614472 |
| f(S2) SC-NEVPT2 | 0.014546984 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOQHIY |
| SMILES | O=S(=O)(O- )c1ccc(nc1)c1nH+ cccc1 |
| InChI | InChI=1S/C10H8N2O3S/c13-16(14,15)8-4-5-10(12-7-8)9-3-1-2-6-11-9/h1-7H,(H,13,14,15) |
| Molecular Formula | C10 H8 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOQHIY&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* |