Published April 29, 2026
| Version v1.0
Dataset
Open
OFIYOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of OFIYOS. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg701148z (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.085 |
| E(S2) SA-CASSCF / eV | 4.606 |
| E(T1) SA-CASSCF / eV | 2.392 |
| E(T2) SA-CASSCF / eV | 3.26 |
| f(S1) SA-CASSCF | 2.649789388 |
| f(S2) SA-CASSCF | 0.001653084 |
| E(S1) SC-NEVPT2 / eV | 3.041 |
| E(S2) SC-NEVPT2 / eV | 3.885 |
| E(T1) SC-NEVPT2 / eV | 2.233 |
| E(T2) SC-NEVPT2 / eV | 2.829 |
| f(S1) SC-NEVPT2 | 1.972493677 |
| f(S2) SC-NEVPT2 | 0.001394502 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OFIYOS |
| SMILES | S1C(=CC=C1C1=CC=C(S1)c1cnc2ccccc2c1)C1=CC=C(S1)c1cnc2ccccc2c1 |
| InChI | InChI=1S/C30H18N2S3/c1-3-7-23-19(5-1)15-21(17-31-23)25-9-11-27(33-25)29-13-14-30(35-29)28-12-10-26(34-28)22-16-20-6-2-4-8-24(20)32-18-22/h1-18H |
| Molecular Formula | C30 H18 N2 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OFIYOS&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* |