Published April 29, 2026
| Version v1.0
Dataset
Open
MOZXEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of MOZXEF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809024635 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.231 |
| E(S2) SA-CASSCF / eV | 5.643 |
| E(T1) SA-CASSCF / eV | 2.677 |
| E(T2) SA-CASSCF / eV | 3.657 |
| f(S1) SA-CASSCF | 0.001525593 |
| f(S2) SA-CASSCF | 0.001687597 |
| E(S1) SC-NEVPT2 / eV | 3.944 |
| E(S2) SC-NEVPT2 / eV | 5.383 |
| E(T1) SC-NEVPT2 / eV | 2.663 |
| E(T2) SC-NEVPT2 / eV | 3.635 |
| f(S1) SC-NEVPT2 | 0.001422044 |
| f(S2) SC-NEVPT2 | 0.001609718 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MOZXEF |
| SMILES | CSC(SC)=C(C=C(C#N)C#N)C(=O)c1ccccc1 |
| InChI | InChI=1S/C15H12N2OS2/c1-19-15(20-2)13(8-11(9-16)10-17)14(18)12-6-4-3-5-7-12/h3-8H,1-2H3 |
| Molecular Formula | C15 H12 N2 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MOZXEF&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* |