Published April 29, 2026
| Version v1.0
Dataset
Open
JEJCOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of JEJCOT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3390/M924 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.005 |
| E(S2) SA-CASSCF / eV | 5.616 |
| E(T1) SA-CASSCF / eV | 3.777 |
| E(T2) SA-CASSCF / eV | 3.99 |
| f(S1) SA-CASSCF | 0.141858896 |
| f(S2) SA-CASSCF | 0.118404841 |
| E(S1) SC-NEVPT2 / eV | 4.011 |
| E(S2) SC-NEVPT2 / eV | 4.994 |
| E(T1) SC-NEVPT2 / eV | 3.545 |
| E(T2) SC-NEVPT2 / eV | 3.554 |
| f(S1) SC-NEVPT2 | 0.113678913 |
| f(S2) SC-NEVPT2 | 0.105287173 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JEJCOT |
| SMILES | Nc1ccccc1C(=O)C=Cc1ccc2OCOc2c1 |
| InChI | InChI=1S/C16H13NO3/c17-13-4-2-1-3-12(13)14(18)7-5-11-6-8-15-16(9-11)20-10-19-15/h1-9H,10,17H2 |
| Molecular Formula | C16 H13 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JEJCOT&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* |