Published April 29, 2026
| Version v1.0
Dataset
Open
HICDAY
Description
Excited state energies, ORCA output file and optimised ground state geometry of HICDAY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270194008668 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.08 |
| E(S2) SA-CASSCF / eV | 5.631 |
| E(T1) SA-CASSCF / eV | 3.339 |
| E(T2) SA-CASSCF / eV | 4.381 |
| f(S1) SA-CASSCF | 0.519134542 |
| f(S2) SA-CASSCF | 1.024375471 |
| E(S1) SC-NEVPT2 / eV | 4.189 |
| E(S2) SC-NEVPT2 / eV | 4.233 |
| E(T1) SC-NEVPT2 / eV | 2.851 |
| E(T2) SC-NEVPT2 / eV | 4.003 |
| f(S1) SC-NEVPT2 | 0.428055723 |
| f(S2) SC-NEVPT2 | 0.769964763 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HICDAY |
| SMILES | COc1ccc(C=Cc2ccc(cc2)N(=O)=O)cc1O |
| InChI | InChI=1S/C15H13NO4/c1-20-15-9-6-12(10-14(15)17)3-2-11-4-7-13(8-5-11)16(18)19/h2-10,17H,1H3 |
| Molecular Formula | C15 H13 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HICDAY&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* |