Published April 29, 2026
| Version v1.0
Dataset
Open
FAHWOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAHWOC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.3 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 | 5.386 |
| E(S2) SA-CASSCF / eV | 5.585 |
| E(T1) SA-CASSCF / eV | 4.225 |
| E(T2) SA-CASSCF / eV | 4.666 |
| f(S1) SA-CASSCF | 0.098894132 |
| f(S2) SA-CASSCF | 0.05502477 |
| E(S1) SC-NEVPT2 / eV | 3.267 |
| E(S2) SC-NEVPT2 / eV | 3.885 |
| E(T1) SC-NEVPT2 / eV | 3.409 |
| E(T2) SC-NEVPT2 / eV | 4.203 |
| f(S1) SC-NEVPT2 | 0.0713237 |
| f(S2) SC-NEVPT2 | 0.032189632 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAHWOC |
| SMILES | CP(C)(c1ccccc1)=C1C=Cc2ccccc12 |
| InChI | InChI=1S/C17H17P/c1-18(2,15-9-4-3-5-10-15)17-13-12-14-8-6-7-11-16(14)17/h3-13H,1-2H3 |
| Molecular Formula | C17 H17 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAHWOC&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* |