Published April 29, 2026
| Version v1.0
Dataset
Open
NIBWOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIBWOM. Full dataset available here: BenchmarkSet1500.csv.
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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 | 4.416 |
| E(S2) SA-CASSCF / eV | 4.88 |
| E(T1) SA-CASSCF / eV | 3.488 |
| E(T2) SA-CASSCF / eV | 3.937 |
| f(S1) SA-CASSCF | 0.096398259 |
| f(S2) SA-CASSCF | 0.046787291 |
| E(S1) SC-NEVPT2 / eV | 3.06 |
| E(S2) SC-NEVPT2 / eV | 3.245 |
| E(T1) SC-NEVPT2 / eV | 2.822 |
| E(T2) SC-NEVPT2 / eV | 3.165 |
| f(S1) SC-NEVPT2 | 0.066803396 |
| f(S2) SC-NEVPT2 | 0.031114499 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIBWOM |
| SMILES | CSe C1=C(SC(S1)=C1SC2=C(CCC2)S1)Se Cc1ccncc1 |
| InChI | InChI=1S/C16H15NS4Se2/c1-22-15-16(23-9-10-5-7-17-8-6-10)21-14(20-15)13-18-11-3-2-4-12(11)19-13/h5-8H,2-4,9H2,1H3 |
| Molecular Formula | C16 H15 N1 S4 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIBWOM&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* |