Published April 29, 2026
| Version v1.0
Dataset
Open
UMUYAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of UMUYAE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2016.05.050 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.24 |
| E(S2) SA-CASSCF / eV | 3.841 |
| E(T1) SA-CASSCF / eV | 2.109 |
| E(T2) SA-CASSCF / eV | 2.486 |
| f(S1) SA-CASSCF | 0.000170696 |
| f(S2) SA-CASSCF | 1.574678867 |
| E(S1) SC-NEVPT2 / eV | 2.33 |
| E(S2) SC-NEVPT2 / eV | 2.602 |
| E(T1) SC-NEVPT2 / eV | 1.758 |
| E(T2) SC-NEVPT2 / eV | 2.148 |
| f(S1) SC-NEVPT2 | 0.000137106 |
| f(S2) SC-NEVPT2 | 0.95526298 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UMUYAE |
| SMILES | CCOC(=O)C(=CC1=C(Cl)C(=C(S1)N=Nc1ccc(cc1)N(C)C)C#N)C#N |
| InChI | InChI=1S/C19H16ClN5O2S/c1-4-27-19(26)12(10-21)9-16-17(20)15(11-22)18(28-16)24-23-13-5-7-14(8-6-13)25(2)3/h5-9H,4H2,1-3H3 |
| Molecular Formula | C19 H16 Cl1 N5 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UMUYAE&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* |