Published April 29, 2026
| Version v1.0
Dataset
Open
ISAYAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of ISAYAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jmedchem.6b00247 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.387 |
| E(S2) SA-CASSCF / eV | 5.868 |
| E(T1) SA-CASSCF / eV | 3.983 |
| E(T2) SA-CASSCF / eV | 4.032 |
| f(S1) SA-CASSCF | 0.67215856 |
| f(S2) SA-CASSCF | 0.988686095 |
| E(S1) SC-NEVPT2 / eV | 3.527 |
| E(S2) SC-NEVPT2 / eV | 4.137 |
| E(T1) SC-NEVPT2 / eV | 3.474 |
| E(T2) SC-NEVPT2 / eV | 3.499 |
| f(S1) SC-NEVPT2 | 0.4400534 |
| f(S2) SC-NEVPT2 | 0.697121697 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ISAYAE |
| SMILES | COc1ccccc1C1=NN=C(O1)c1ccccc1Sc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C21H15N3O4S/c1-27-18-8-4-2-6-16(18)20-22-23-21(28-20)17-7-3-5-9-19(17)29-15-12-10-14(11-13-15)24(25)26/h2-13H,1H3 |
| Molecular Formula | C21 H15 N3 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ISAYAE&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* |