Published April 29, 2026
| Version v1.0
Dataset
Open
UKUPIZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of UKUPIZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(86.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.200351253 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.004 |
| E(S2) SA-CASSCF / eV | 5.403 |
| E(T1) SA-CASSCF / eV | 3.036 |
| E(T2) SA-CASSCF / eV | 3.064 |
| f(S1) SA-CASSCF | 2.804530785 |
| f(S2) SA-CASSCF | 0.007015735 |
| E(S1) SC-NEVPT2 / eV | 3.181 |
| E(S2) SC-NEVPT2 / eV | 3.54 |
| E(T1) SC-NEVPT2 / eV | 2.788 |
| E(T2) SC-NEVPT2 / eV | 2.84 |
| f(S1) SC-NEVPT2 | 1.782687364 |
| f(S2) SC-NEVPT2 | 0.004596095 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UKUPIZ |
| SMILES | Fc1c(F)c(c(F)c(F)c1C1=CC=C(S1)C1=CC=CS1)c1c(F)c(F)c(c(F)c1F)C1=CC=C(S1)C1=CC=CS1 |
| InChI | InChI=1S/C28H10F8S4/c29-21-17(15-7-5-13(39-15)11-3-1-9-37-11)22(30)26(34)19(25(21)33)20-27(35)23(31)18(24(32)28(20)36)16-8-6-14(40-16)12-4-2-10-38-12/h1-10H |
| Molecular Formula | C28 H10 F8 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UKUPIZ&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* |