Published April 29, 2026
| Version v1.0
Dataset
Open
FEMLAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEMLAM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(72.4 MB)
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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 | 3.495 |
| E(S2) SA-CASSCF / eV | 4.003 |
| E(T1) SA-CASSCF / eV | 3.401 |
| E(T2) SA-CASSCF / eV | 3.823 |
| f(S1) SA-CASSCF | 0.015451859 |
| f(S2) SA-CASSCF | 0.066044786 |
| E(S1) SC-NEVPT2 / eV | 3.956 |
| E(S2) SC-NEVPT2 / eV | 4.276 |
| E(T1) SC-NEVPT2 / eV | 3.921 |
| E(T2) SC-NEVPT2 / eV | 4.087 |
| f(S1) SC-NEVPT2 | 0.017492104 |
| f(S2) SC-NEVPT2 | 0.070540581 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEMLAM |
| SMILES | CCP(=CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C27H26P2/c1-2-29(26-19-11-5-12-20-26,27-21-13-6-14-22-27)23-28(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-23H,2H2,1H3 |
| Molecular Formula | C27 H26 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEMLAM&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* |