Published April 29, 2026
| Version v1.0
Dataset
Open
YUTZIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of YUTZIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989015018885 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.306 |
| E(S2) SA-CASSCF / eV | 5.893 |
| E(T1) SA-CASSCF / eV | 2.966 |
| E(T2) SA-CASSCF / eV | 3.971 |
| f(S1) SA-CASSCF | 0.028186232 |
| f(S2) SA-CASSCF | 0.756275133 |
| E(S1) SC-NEVPT2 / eV | 3.772 |
| E(S2) SC-NEVPT2 / eV | 5.15 |
| E(T1) SC-NEVPT2 / eV | 3.125 |
| E(T2) SC-NEVPT2 / eV | 3.964 |
| f(S1) SC-NEVPT2 | 0.027358581 |
| f(S2) SC-NEVPT2 | 0.484073876 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YUTZIY |
| SMILES | CCOC(=O)C1=C(SC(=C1C)C(=O)C=CN(C)C)N=CN(C)C |
| InChI | InChI=1S/C16H23N3O3S/c1-7-22-16(21)13-11(2)14(12(20)8-9-18(3)4)23-15(13)17-10-19(5)6/h8-10H,7H2,1-6H3 |
| Molecular Formula | C16 H23 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YUTZIY&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* |