Published April 29, 2026
| Version v1.0
Dataset
Open
FIQNAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIQNAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(44.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:9da3e913833d3c449966d3f54db1eaa2
|
44.2 MB | Download |
|
md5:ac47d6c29060e6d1892ce4602d654f92
|
1.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.130704 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.327 |
| E(S2) SA-CASSCF / eV | 4.561 |
| E(T1) SA-CASSCF / eV | 2.143 |
| E(T2) SA-CASSCF / eV | 2.222 |
| f(S1) SA-CASSCF | 6.19e-05 |
| f(S2) SA-CASSCF | 0.104835583 |
| E(S1) SC-NEVPT2 / eV | 2.367 |
| E(S2) SC-NEVPT2 / eV | 4.054 |
| E(T1) SC-NEVPT2 / eV | 2.214 |
| E(T2) SC-NEVPT2 / eV | 2.324 |
| f(S1) SC-NEVPT2 | 6.29e-05 |
| f(S2) SC-NEVPT2 | 0.093165668 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIQNAW |
| SMILES | CCSC1=C(SCC)SC(S1)=C1SC(=S)C(S1)=C1SC(=C(Br)S1)Br |
| InChI | InChI=1S/C13H10Br2S9/c1-3-17-10-11(18-4-2)24-13(23-10)12-19-5(8(16)22-12)9-20-6(14)7(15)21-9/h3-4H2,1-2H3 |
| Molecular Formula | C13 H10 Br2 S9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIQNAW&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* |