Published April 29, 2026
| Version v1.0
Dataset
Open
FEJJEJ10
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEJJEJ10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270187088243 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.273 |
| E(S2) SA-CASSCF / eV | 7.012 |
| E(T1) SA-CASSCF / eV | 4.336 |
| E(T2) SA-CASSCF / eV | 4.663 |
| f(S1) SA-CASSCF | 5.49e-05 |
| f(S2) SA-CASSCF | 2.45e-05 |
| E(S1) SC-NEVPT2 / eV | 6.065 |
| E(S2) SC-NEVPT2 / eV | 6.502 |
| E(T1) SC-NEVPT2 / eV | 4.14 |
| E(T2) SC-NEVPT2 / eV | 4.629 |
| f(S1) SC-NEVPT2 | 5.31e-05 |
| f(S2) SC-NEVPT2 | 2.27e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEJJEJ10 |
| SMILES | C=C=C1C(Cc2ccccc2)NC1=O |
| InChI | InChI=1S/C12H11NO/c1-2-10-11(13-12(10)14)8-9-6-4-3-5-7-9/h3-7,11H,1,8H2,(H,13,14) |
| Molecular Formula | C12 H11 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEJJEJ10&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* |