Published April 29, 2026
| Version v1.0
Dataset
Open
LAFROA
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAFROA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/ncrs.2004.219.2.171 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.736 |
| E(S2) SA-CASSCF / eV | 6.266 |
| E(T1) SA-CASSCF / eV | 3.609 |
| E(T2) SA-CASSCF / eV | 3.888 |
| f(S1) SA-CASSCF | 0.022865453 |
| f(S2) SA-CASSCF | 0.160589638 |
| E(S1) SC-NEVPT2 / eV | 2.867 |
| E(S2) SC-NEVPT2 / eV | 3.059 |
| E(T1) SC-NEVPT2 / eV | 2.681 |
| E(T2) SC-NEVPT2 / eV | 3.422 |
| f(S1) SC-NEVPT2 | 0.013844468 |
| f(S2) SC-NEVPT2 | 0.078400226 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAFROA |
| SMILES | N#CCCSC1=C(SCCC#N)SC(S1)=C1SC2=C(SC=CS2)S1 |
| InChI | InChI=1S/C14H10N2S8/c15-3-1-5-17-9-10(18-6-2-4-16)22-13(21-9)14-23-11-12(24-14)20-8-7-19-11/h7-8H,1-2,5-6H2 |
| Molecular Formula | C14 H10 N2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAFROA&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* |