Published April 29, 2026
| Version v1.0
Dataset
Open
ROTHOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROTHOZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201404508 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.324 |
| E(S2) SA-CASSCF / eV | 5.956 |
| E(T1) SA-CASSCF / eV | 4.116 |
| E(T2) SA-CASSCF / eV | 4.83 |
| f(S1) SA-CASSCF | 0.000349848 |
| f(S2) SA-CASSCF | 0.248187317 |
| E(S1) SC-NEVPT2 / eV | 2.297 |
| E(S2) SC-NEVPT2 / eV | 3.506 |
| E(T1) SC-NEVPT2 / eV | 2.156 |
| E(T2) SC-NEVPT2 / eV | 4.467 |
| f(S1) SC-NEVPT2 | 0.000185861 |
| f(S2) SC-NEVPT2 | 0.146089213 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROTHOZ |
| SMILES | COc1cc2SC(Sc2cc1OC)=C1Sc2cc(OC)c(OC)cc2S1 |
| InChI | InChI=1S/C18H16O4S4/c1-19-9-5-13-14(6-10(9)20-2)24-17(23-13)18-25-15-7-11(21-3)12(22-4)8-16(15)26-18/h5-8H,1-4H3 |
| Molecular Formula | C18 H16 O4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROTHOZ&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* |