Published April 29, 2026
| Version v1.0
Dataset
Open
MUHYIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUHYIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-02-9433 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.387 |
| E(S2) SA-CASSCF / eV | 4.606 |
| E(T1) SA-CASSCF / eV | 2.474 |
| E(T2) SA-CASSCF / eV | 3.447 |
| f(S1) SA-CASSCF | 0.055676999 |
| f(S2) SA-CASSCF | 1.011593798 |
| E(S1) SC-NEVPT2 / eV | 3.159 |
| E(S2) SC-NEVPT2 / eV | 3.74 |
| E(T1) SC-NEVPT2 / eV | 2.469 |
| E(T2) SC-NEVPT2 / eV | 3.411 |
| f(S1) SC-NEVPT2 | 0.047468691 |
| f(S2) SC-NEVPT2 | 0.693776426 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUHYIX |
| SMILES | CN1C(=S)SC(C1=O)=C1C=CN(Cc2ccccc2)C=C1 |
| InChI | InChI=1S/C16H14N2OS2/c1-17-15(19)14(21-16(17)20)13-7-9-18(10-8-13)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3 |
| Molecular Formula | C16 H14 N2 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUHYIX&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* |