Published April 29, 2026
| Version v1.0
Dataset
Open
BISYEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of BISYEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.5 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.276 |
| E(S2) SA-CASSCF / eV | 5.905 |
| E(T1) SA-CASSCF / eV | 3.202 |
| E(T2) SA-CASSCF / eV | 4.062 |
| f(S1) SA-CASSCF | 0.039005876 |
| f(S2) SA-CASSCF | 1.332618817 |
| E(S1) SC-NEVPT2 / eV | 3.845 |
| E(S2) SC-NEVPT2 / eV | 4.794 |
| E(T1) SC-NEVPT2 / eV | 2.945 |
| E(T2) SC-NEVPT2 / eV | 4.033 |
| f(S1) SC-NEVPT2 | 0.035439068 |
| f(S2) SC-NEVPT2 | 0.867697542 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BISYEH |
| SMILES | CC(=O)OC1=C(Sc2ccccc12)C=Nc1cccc(c1)N(=O)=O |
| InChI | InChI=1S/C17H12N2O4S/c1-11(20)23-17-14-7-2-3-8-15(14)24-16(17)10-18-12-5-4-6-13(9-12)19(21)22/h2-10H,1H3 |
| Molecular Formula | C17 H12 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BISYEH&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* |