Published April 29, 2026
| Version v1.0
Dataset
Open
EFUROO
Description
Excited state energies, ORCA output file and optimised ground state geometry of EFUROO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201311248 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.431 |
| E(S2) SA-CASSCF / eV | 5.501 |
| E(T1) SA-CASSCF / eV | 3.525 |
| E(T2) SA-CASSCF / eV | 4.411 |
| f(S1) SA-CASSCF | 0.082044637 |
| f(S2) SA-CASSCF | 0.312835439 |
| E(S1) SC-NEVPT2 / eV | 4.015 |
| E(S2) SC-NEVPT2 / eV | 4.201 |
| E(T1) SC-NEVPT2 / eV | 2.894 |
| E(T2) SC-NEVPT2 / eV | 3.814 |
| f(S1) SC-NEVPT2 | 0.063473568 |
| f(S2) SC-NEVPT2 | 0.228305537 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EFUROO |
| SMILES | O=C1N(Cc2ccc(OCC#C)cc2)C(=O)c2cccc3cccc1c23 |
| InChI | InChI=1S/C22H15NO3/c1-2-13-26-17-11-9-15(10-12-17)14-23-21(24)18-7-3-5-16-6-4-8-19(20(16)18)22(23)25/h1,3-12H,13-14H2 |
| Molecular Formula | C22 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EFUROO&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* |