Published April 29, 2026
| Version v1.0
Dataset
Open
DAYHER
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAYHER. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(42.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270105035158 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.873 |
| E(S2) SA-CASSCF / eV | 5.016 |
| E(T1) SA-CASSCF / eV | 3.188 |
| E(T2) SA-CASSCF / eV | 4.032 |
| f(S1) SA-CASSCF | 0.387200251 |
| f(S2) SA-CASSCF | 0.526694666 |
| E(S1) SC-NEVPT2 / eV | 3.68 |
| E(S2) SC-NEVPT2 / eV | 3.709 |
| E(T1) SC-NEVPT2 / eV | 2.798 |
| E(T2) SC-NEVPT2 / eV | 3.301 |
| f(S1) SC-NEVPT2 | 0.292459236 |
| f(S2) SC-NEVPT2 | 0.389470824 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAYHER |
| SMILES | COc1cc2C(=O)N3C(=Cc2c(OC)c1OC)C(=O)c1ccccc31 |
| InChI | InChI=1S/C19H15NO5/c1-23-15-9-12-11(17(24-2)18(15)25-3)8-14-16(21)10-6-4-5-7-13(10)20(14)19(12)22/h4-9H,1-3H3 |
| Molecular Formula | C19 H15 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAYHER&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* |