Published April 29, 2026
| Version v1.0
Dataset
Open
LEFCEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEFCEF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.bmc.2005.11.028 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.92 |
| E(S2) SA-CASSCF / eV | 5.539 |
| E(T1) SA-CASSCF / eV | 2.797 |
| E(T2) SA-CASSCF / eV | 3.976 |
| f(S1) SA-CASSCF | 0.710686953 |
| f(S2) SA-CASSCF | 0.172195998 |
| E(S1) SC-NEVPT2 / eV | 3.595 |
| E(S2) SC-NEVPT2 / eV | 4.535 |
| E(T1) SC-NEVPT2 / eV | 2.563 |
| E(T2) SC-NEVPT2 / eV | 3.667 |
| f(S1) SC-NEVPT2 | 0.519325677 |
| f(S2) SC-NEVPT2 | 0.140978023 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEFCEF |
| SMILES | O=CC1=Cc2ccccc2OC2Oc3ccccc3C=C12 |
| InChI | InChI=1S/C18H12O3/c19-11-14-9-12-5-1-3-7-16(12)20-18-15(14)10-13-6-2-4-8-17(13)21-18/h1-11,18H |
| Molecular Formula | C18 H12 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEFCEF&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* |