Published April 29, 2026
| Version v1.0
Dataset
Open
SAYYOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAYYOH. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805040869 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.06 |
| E(S2) SA-CASSCF / eV | 5.977 |
| E(T1) SA-CASSCF / eV | 2.905 |
| E(T2) SA-CASSCF / eV | 3.216 |
| f(S1) SA-CASSCF | 1.79e-05 |
| f(S2) SA-CASSCF | 0.532038209 |
| E(S1) SC-NEVPT2 / eV | 3.093 |
| E(S2) SC-NEVPT2 / eV | 4.63 |
| E(T1) SC-NEVPT2 / eV | 2.977 |
| E(T2) SC-NEVPT2 / eV | 3.333 |
| f(S1) SC-NEVPT2 | 1.81e-05 |
| f(S2) SC-NEVPT2 | 0.412164186 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAYYOH |
| SMILES | COc1cc(Cl)nc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1 |
| InChI | InChI=1S/C15H13Cl3N4O3S/c1-7(25-10-4-3-8(16)5-9(10)17)13(23)21-15(26)22-14-19-11(18)6-12(20-14)24-2/h3-7H,1-2H3,(H2,19,20,21,22,23,26) |
| Molecular Formula | C15 H13 Cl3 N4 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAYYOH&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* |