Published April 29, 2026
| Version v1.0
Dataset
Open
FEMLIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEMLIU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3998/ark.5550190.0013.316 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.995 |
| E(S2) SA-CASSCF / eV | 4.443 |
| E(T1) SA-CASSCF / eV | 3.92 |
| E(T2) SA-CASSCF / eV | 4.319 |
| f(S1) SA-CASSCF | 0.000392167 |
| f(S2) SA-CASSCF | 0.00521434 |
| E(S1) SC-NEVPT2 / eV | 3.718 |
| E(S2) SC-NEVPT2 / eV | 3.991 |
| E(T1) SC-NEVPT2 / eV | 3.659 |
| E(T2) SC-NEVPT2 / eV | 3.889 |
| f(S1) SC-NEVPT2 | 0.000364981 |
| f(S2) SC-NEVPT2 | 0.004684381 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEMLIU |
| SMILES | Cc1cc(C)c(CP(=CP(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1 |
| InChI | InChI=1S/C35H34P2/c1-28-24-29(2)35(30(3)25-28)26-37(33-20-12-6-13-21-33,34-22-14-7-15-23-34)27-36(31-16-8-4-9-17-31)32-18-10-5-11-19-32/h4-25,27H,26H2,1-3H3 |
| Molecular Formula | C35 H34 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEMLIU&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* |