Published April 29, 2026
| Version v1.0
Dataset
Open
IYOCOO
Description
Excited state energies, ORCA output file and optimised ground state geometry of IYOCOO. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2004.01.013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.036 |
| E(S2) SA-CASSCF / eV | 6.203 |
| E(T1) SA-CASSCF / eV | 3.535 |
| E(T2) SA-CASSCF / eV | 3.617 |
| f(S1) SA-CASSCF | 0.001282322 |
| f(S2) SA-CASSCF | 0.067749855 |
| E(S1) SC-NEVPT2 / eV | 2.817 |
| E(S2) SC-NEVPT2 / eV | 4.539 |
| E(T1) SC-NEVPT2 / eV | 3.442 |
| E(T2) SC-NEVPT2 / eV | 3.466 |
| f(S1) SC-NEVPT2 | 0.000717216 |
| f(S2) SC-NEVPT2 | 0.049576811 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IYOCOO |
| SMILES | OCC1(CO)CSC2=C(SC1)SC(S2)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C13H14O2S8/c14-3-13(4-15)5-18-9-10(19-6-13)23-12(22-9)11-20-7-8(21-11)17-2-1-16-7/h14-15H,1-6H2 |
| Molecular Formula | C13 H14 O2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IYOCOO&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* |