Published April 29, 2026
| Version v1.0
Dataset
Open
ZOLRUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZOLRUN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C39950002493 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.022 |
| E(S2) SA-CASSCF / eV | 4.688 |
| E(T1) SA-CASSCF / eV | 3.574 |
| E(T2) SA-CASSCF / eV | 3.998 |
| f(S1) SA-CASSCF | 0.006236411 |
| f(S2) SA-CASSCF | 0.009510136 |
| E(S1) SC-NEVPT2 / eV | 2.59 |
| E(S2) SC-NEVPT2 / eV | 3.584 |
| E(T1) SC-NEVPT2 / eV | 2.832 |
| E(T2) SC-NEVPT2 / eV | 3.488 |
| f(S1) SC-NEVPT2 | 0.004015852 |
| f(S2) SC-NEVPT2 | 0.00727014 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZOLRUN |
| SMILES | C1COC2=C(O1)SC(S2)=C1Se C2=C(SCCS2)Se 1 |
| InChI | InChI=1S/C10H8O2S4Se2/c1-2-12-6-5(11-1)15-7(16-6)10-17-8-9(18-10)14-4-3-13-8/h1-4H2 |
| Molecular Formula | C10 H8 O2 S4 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZOLRUN&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* |