Published April 29, 2026
| Version v1.0
Dataset
Open
NIBWAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIBWAY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(42.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:760ba5b8f6f5e09cd115855e2083572c
|
42.7 MB | Download |
|
md5:971744c42932141381b0ce1f67dca4d2
|
1.8 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.synthmet.2012.08.018 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.334 |
| E(S2) SA-CASSCF / eV | 5.709 |
| E(T1) SA-CASSCF / eV | 3.655 |
| E(T2) SA-CASSCF / eV | 3.697 |
| f(S1) SA-CASSCF | 0.000130476 |
| f(S2) SA-CASSCF | 0.036053651 |
| E(S1) SC-NEVPT2 / eV | 2.572 |
| E(S2) SC-NEVPT2 / eV | 3.341 |
| E(T1) SC-NEVPT2 / eV | 2.396 |
| E(T2) SC-NEVPT2 / eV | 3.398 |
| f(S1) SC-NEVPT2 | 7.74e-05 |
| f(S2) SC-NEVPT2 | 0.021100289 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIBWAY |
| SMILES | CSC1=C(SCc2ccncc2)SC(S1)=C1SC2=C(OCCO2)S1 |
| InChI | InChI=1S/C15H13NO2S6/c1-19-12-13(20-8-9-2-4-16-5-3-9)24-15(23-12)14-21-10-11(22-14)18-7-6-17-10/h2-5H,6-8H2,1H3 |
| Molecular Formula | C15 H13 N1 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIBWAY&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* |