Published April 29, 2026
| Version v1.0
Dataset
Open
BIRKIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIRKIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(22.6 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.708 |
| E(S2) SA-CASSCF / eV | 5.921 |
| E(T1) SA-CASSCF / eV | 4.29 |
| E(T2) SA-CASSCF / eV | 4.357 |
| f(S1) SA-CASSCF | 0.022080923 |
| f(S2) SA-CASSCF | 0.01005152 |
| E(S1) SC-NEVPT2 / eV | 5.327 |
| E(S2) SC-NEVPT2 / eV | 5.57 |
| E(T1) SC-NEVPT2 / eV | 4.365 |
| E(T2) SC-NEVPT2 / eV | 4.428 |
| f(S1) SC-NEVPT2 | 0.020609773 |
| f(S2) SC-NEVPT2 | 0.009454675 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIRKIW |
| SMILES | S1C(Sc2ccccc12)=C1Sc2ccccc2S1 |
| InChI | InChI=1S/C14H8S4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H |
| Molecular Formula | C14 H8 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIRKIW&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* |