Published April 29, 2026
| Version v1.0
Dataset
Open
JEDTUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of JEDTUH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a707948f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.925 |
| E(S2) SA-CASSCF / eV | 4.199 |
| E(T1) SA-CASSCF / eV | 3.741 |
| E(T2) SA-CASSCF / eV | 4.078 |
| f(S1) SA-CASSCF | 0.005994092 |
| f(S2) SA-CASSCF | 0.040994723 |
| E(S1) SC-NEVPT2 / eV | 4.126 |
| E(S2) SC-NEVPT2 / eV | 4.163 |
| E(T1) SC-NEVPT2 / eV | 4.019 |
| E(T2) SC-NEVPT2 / eV | 4.072 |
| f(S1) SC-NEVPT2 | 0.006299546 |
| f(S2) SC-NEVPT2 | 0.0406403 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JEDTUH |
| SMILES | CCC(=P(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1 |
| InChI | InChI=1S/C27H25O2PS/c1-2-27(31(28,29)26-21-13-6-14-22-26)30(23-15-7-3-8-16-23,24-17-9-4-10-18-24)25-19-11-5-12-20-25/h3-22H,2H2,1H3 |
| Molecular Formula | C27 H25 O2 P1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JEDTUH&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* |