Published April 29, 2026
| Version v1.0
Dataset
Open
ERILOI
Description
Excited state energies, ORCA output file and optimised ground state geometry of ERILOI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6RA11415F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.972 |
| E(S2) SA-CASSCF / eV | 5.077 |
| E(T1) SA-CASSCF / eV | 2.817 |
| E(T2) SA-CASSCF / eV | 4.488 |
| f(S1) SA-CASSCF | 0.475928565 |
| f(S2) SA-CASSCF | 0.70758684 |
| E(S1) SC-NEVPT2 / eV | 3.484 |
| E(S2) SC-NEVPT2 / eV | 3.713 |
| E(T1) SC-NEVPT2 / eV | 2.656 |
| E(T2) SC-NEVPT2 / eV | 3.806 |
| f(S1) SC-NEVPT2 | 0.3553522 |
| f(S2) SC-NEVPT2 | 0.485518699 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ERILOI |
| SMILES | CCN(CC)c1ccc(cc1)C1=C(O)C(=O)c2cc(ccc2O1)N(=O)=O |
| InChI | InChI=1S/C19H18N2O5/c1-3-20(4-2)13-7-5-12(6-8-13)19-18(23)17(22)15-11-14(21(24)25)9-10-16(15)26-19/h5-11,23H,3-4H2,1-2H3 |
| Molecular Formula | C19 H18 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ERILOI&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* |