Published April 29, 2026
| Version v1.0
Dataset
Open
YUMNIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of YUMNIF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.bmcl.2015.06.059 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.438 |
| E(S2) SA-CASSCF / eV | 5.995 |
| E(T1) SA-CASSCF / eV | 3.72 |
| E(T2) SA-CASSCF / eV | 4.152 |
| f(S1) SA-CASSCF | 0.019627469 |
| f(S2) SA-CASSCF | 1.570765326 |
| E(S1) SC-NEVPT2 / eV | 4.283 |
| E(S2) SC-NEVPT2 / eV | 5.011 |
| E(T1) SC-NEVPT2 / eV | 3.611 |
| E(T2) SC-NEVPT2 / eV | 3.622 |
| f(S1) SC-NEVPT2 | 0.018085163 |
| f(S2) SC-NEVPT2 | 1.122326957 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YUMNIF |
| SMILES | CC1=C(O)C(=O)C=CN1c1ccc(cc1)C1=Nc2ccccc2S1 |
| InChI | InChI=1S/C19H14N2O2S/c1-12-18(23)16(22)10-11-21(12)14-8-6-13(7-9-14)19-20-15-4-2-3-5-17(15)24-19/h2-11,23H,1H3 |
| Molecular Formula | C19 H14 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YUMNIF&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* |