Published April 29, 2026
| Version v1.0
Dataset
Open
EHONUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of EHONUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1023/A:1023226925997 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.589 |
| E(S2) SA-CASSCF / eV | 4.431 |
| E(T1) SA-CASSCF / eV | 2.78 |
| E(T2) SA-CASSCF / eV | 3.519 |
| f(S1) SA-CASSCF | 0.020468716 |
| f(S2) SA-CASSCF | 0.213783498 |
| E(S1) SC-NEVPT2 / eV | 3.468 |
| E(S2) SC-NEVPT2 / eV | 3.559 |
| E(T1) SC-NEVPT2 / eV | 2.656 |
| E(T2) SC-NEVPT2 / eV | 3.442 |
| f(S1) SC-NEVPT2 | 0.020302052 |
| f(S2) SC-NEVPT2 | 0.167334596 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EHONUK |
| SMILES | CC(CO)(CO)NC=C1C(=O)C=Cc2ccccc12 |
| InChI | InChI=1S/C15H17NO3/c1-15(9-17,10-18)16-8-13-12-5-3-2-4-11(12)6-7-14(13)19/h2-8,16-18H,9-10H2,1H3 |
| Molecular Formula | C15 H17 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EHONUK&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* |