Published April 29, 2026
| Version v1.0
Dataset
Open
YIGTEP02
Description
Excited state energies, ORCA output file and optimised ground state geometry of YIGTEP02. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.ccyv463 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.57 |
| E(S2) SA-CASSCF / eV | 6.63 |
| E(T1) SA-CASSCF / eV | 3.892 |
| E(T2) SA-CASSCF / eV | 4.745 |
| f(S1) SA-CASSCF | 0.020999376 |
| f(S2) SA-CASSCF | 0.920399556 |
| E(S1) SC-NEVPT2 / eV | 4.742 |
| E(S2) SC-NEVPT2 / eV | 4.746 |
| E(T1) SC-NEVPT2 / eV | 3.647 |
| E(T2) SC-NEVPT2 / eV | 4.042 |
| f(S1) SC-NEVPT2 | 0.01789377 |
| f(S2) SC-NEVPT2 | 0.65829804 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YIGTEP02 |
| SMILES | Oc1ccc(NC(=O)C=Cc2ccccc2)cc1 |
| InChI | InChI=1S/C15H13NO2/c17-14-9-7-13(8-10-14)16-15(18)11-6-12-4-2-1-3-5-12/h1-11,17H,(H,16,18) |
| Molecular Formula | C15 H13 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YIGTEP02&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* |