Published April 29, 2026
| Version v1.0
Dataset
Open
UXEWAX
Description
Excited state energies, ORCA output file and optimised ground state geometry of UXEWAX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/ncrs-2015-0304 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.817 |
| E(S2) SA-CASSCF / eV | 5.519 |
| E(T1) SA-CASSCF / eV | 3.328 |
| E(T2) SA-CASSCF / eV | 3.692 |
| f(S1) SA-CASSCF | 0.000103305 |
| f(S2) SA-CASSCF | 0.895460334 |
| E(S1) SC-NEVPT2 / eV | 3.856 |
| E(S2) SC-NEVPT2 / eV | 4.091 |
| E(T1) SC-NEVPT2 / eV | 3.158 |
| E(T2) SC-NEVPT2 / eV | 3.778 |
| f(S1) SC-NEVPT2 | 0.000104366 |
| f(S2) SC-NEVPT2 | 0.663787833 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UXEWAX |
| SMILES | NC(=S)N1N=C(CC1c1ccc(F)cc1)C1=Cc2ccccc2O1 |
| InChI | InChI=1S/C18H14FN3OS/c19-13-7-5-11(6-8-13)15-10-14(21-22(15)18(20)24)17-9-12-3-1-2-4-16(12)23-17/h1-9,15H,10H2,(H2,20,24) |
| Molecular Formula | C18 H14 F1 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UXEWAX&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* |