Published April 29, 2026
| Version v1.0
Dataset
Open
FAHWUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAHWUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(60.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om200545j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.098 |
| E(S2) SA-CASSCF / eV | 3.175 |
| E(T1) SA-CASSCF / eV | 3.042 |
| E(T2) SA-CASSCF / eV | 3.076 |
| f(S1) SA-CASSCF | 0.001376581 |
| f(S2) SA-CASSCF | 0.053050772 |
| E(S1) SC-NEVPT2 / eV | 3.282 |
| E(S2) SC-NEVPT2 / eV | 3.447 |
| E(T1) SC-NEVPT2 / eV | 3.251 |
| E(T2) SC-NEVPT2 / eV | 3.402 |
| f(S1) SC-NEVPT2 | 0.001458464 |
| f(S2) SC-NEVPT2 | 0.05760286 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAHWUI |
| SMILES | c1ccc(cc1)P(c1ccccc1)(c1ccccc1)=C1C=Cc2ccccc12 |
| InChI | InChI=1S/C27H21P/c1-4-13-23(14-5-1)28(24-15-6-2-7-16-24,25-17-8-3-9-18-25)27-21-20-22-12-10-11-19-26(22)27/h1-21H |
| Molecular Formula | C27 H21 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAHWUI&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* |