Published April 29, 2026
| Version v1.0
Dataset
Open
UXEDUY
Description
Excited state energies, ORCA output file and optimised ground state geometry of UXEDUY. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2016.10.001 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.331 |
| E(S2) SA-CASSCF / eV | 6.021 |
| E(T1) SA-CASSCF / eV | 3.13 |
| E(T2) SA-CASSCF / eV | 3.61 |
| f(S1) SA-CASSCF | 0.015967683 |
| f(S2) SA-CASSCF | 0.088174798 |
| E(S1) SC-NEVPT2 / eV | 4.943 |
| E(S2) SC-NEVPT2 / eV | 5.325 |
| E(T1) SC-NEVPT2 / eV | 3.38 |
| E(T2) SC-NEVPT2 / eV | 3.651 |
| f(S1) SC-NEVPT2 | 0.014806704 |
| f(S2) SC-NEVPT2 | 0.077984708 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UXEDUY |
| SMILES | COc1ccnc2c1SC1=C2C(=C(S1)C(=O)C=CN(C)C)N=CN(C)C |
| InChI | InChI=1S/C18H20N4O2S2/c1-21(2)9-7-11(23)16-14(20-10-22(3)4)13-15-17(26-18(13)25-16)12(24-5)6-8-19-15/h6-10H,1-5H3 |
| Molecular Formula | C18 H20 N4 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UXEDUY&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* |