Published April 29, 2026
| Version v1.0
Dataset
Open
EKOROM
Description
Excited state energies, ORCA output file and optimised ground state geometry of EKOROM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c0dt00068j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.915 |
| E(S2) SA-CASSCF / eV | 5.628 |
| E(T1) SA-CASSCF / eV | 3.554 |
| E(T2) SA-CASSCF / eV | 3.945 |
| f(S1) SA-CASSCF | 0.092884075 |
| f(S2) SA-CASSCF | 0.045115645 |
| E(S1) SC-NEVPT2 / eV | 4.08 |
| E(S2) SC-NEVPT2 / eV | 5.145 |
| E(T1) SC-NEVPT2 / eV | 3.341 |
| E(T2) SC-NEVPT2 / eV | 3.758 |
| f(S1) SC-NEVPT2 | 0.077105222 |
| f(S2) SC-NEVPT2 | 0.041239309 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EKOROM |
| SMILES | CCOc1cccc(C=Nc2ccc3C(=CC(=O)Oc3c2)C)c1O |
| InChI | InChI=1S/C19H17NO4/c1-3-23-16-6-4-5-13(19(16)22)11-20-14-7-8-15-12(2)9-18(21)24-17(15)10-14/h4-11,22H,3H2,1-2H3 |
| Molecular Formula | C19 H17 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EKOROM&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* |