Published April 29, 2026
| Version v1.0
Dataset
Open
LUPYOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of LUPYOM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(54.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5NJ01756D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.886 |
| E(S2) SA-CASSCF / eV | 3.323 |
| E(T1) SA-CASSCF / eV | 2.839 |
| E(T2) SA-CASSCF / eV | 3.252 |
| f(S1) SA-CASSCF | 0.005355725 |
| f(S2) SA-CASSCF | 0.031332699 |
| E(S1) SC-NEVPT2 / eV | 3.151 |
| E(S2) SC-NEVPT2 / eV | 3.368 |
| E(T1) SC-NEVPT2 / eV | 3.121 |
| E(T2) SC-NEVPT2 / eV | 3.333 |
| f(S1) SC-NEVPT2 | 0.005847179 |
| f(S2) SC-NEVPT2 | 0.031764255 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LUPYOM |
| SMILES | Cc1ccc(C)c2c1C=CC2=P(C)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C24H23P/c1-18-14-15-19(2)24-22(18)16-17-23(24)25(3,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,1-3H3 |
| Molecular Formula | C24 H23 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LUPYOM&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* |