Published April 29, 2026
| Version v1.0
Dataset
Open
ICILUB
Description
Excited state energies, ORCA output file and optimised ground state geometry of ICILUB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(18.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b101866n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.162 |
| E(S2) SA-CASSCF / eV | 5.491 |
| E(T1) SA-CASSCF / eV | 3.717 |
| E(T2) SA-CASSCF / eV | 3.936 |
| f(S1) SA-CASSCF | 0.000647944 |
| f(S2) SA-CASSCF | 0.174545777 |
| E(S1) SC-NEVPT2 / eV | 2.265 |
| E(S2) SC-NEVPT2 / eV | 3.87 |
| E(T1) SC-NEVPT2 / eV | 2.155 |
| E(T2) SC-NEVPT2 / eV | 2.746 |
| f(S1) SC-NEVPT2 | 0.000352585 |
| f(S2) SC-NEVPT2 | 0.123006967 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ICILUB |
| SMILES | CC1=C(C)SC(S1)=C1SC(=C(C)S1)C |
| InChI | InChI=1S/C10H12S4/c1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10/h1-4H3 |
| Molecular Formula | C10 H12 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ICILUB&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* |