Published April 29, 2026
| Version v1.0
Dataset
Open
YIWFOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of YIWFOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4OB00148F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.402 |
| E(S2) SA-CASSCF / eV | 5.458 |
| E(T1) SA-CASSCF / eV | 3.715 |
| E(T2) SA-CASSCF / eV | 4.171 |
| f(S1) SA-CASSCF | 0.006590855 |
| f(S2) SA-CASSCF | 0.330219585 |
| E(S1) SC-NEVPT2 / eV | 2.672 |
| E(S2) SC-NEVPT2 / eV | 3.357 |
| E(T1) SC-NEVPT2 / eV | 2.873 |
| E(T2) SC-NEVPT2 / eV | 3.17 |
| f(S1) SC-NEVPT2 | 0.004001424 |
| f(S2) SC-NEVPT2 | 0.203093639 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YIWFOB |
| SMILES | CCCCN1N=NC=C1C1=CSC(S1)=C1SC(=C(C)S1)C |
| InChI | InChI=1S/C14H17N3S4/c1-4-5-6-17-11(7-15-16-17)12-8-18-13(21-12)14-19-9(2)10(3)20-14/h7-8H,4-6H2,1-3H3 |
| Molecular Formula | C14 H17 N3 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YIWFOB&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* |