Published April 29, 2026
| Version v1.0
Dataset
Open
CUCPUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of CUCPUN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adsc.201400561 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.469 |
| E(S2) SA-CASSCF / eV | 5.441 |
| E(T1) SA-CASSCF / eV | 2.634 |
| E(T2) SA-CASSCF / eV | 3.495 |
| f(S1) SA-CASSCF | 0.030098589 |
| f(S2) SA-CASSCF | 0.640296151 |
| E(S1) SC-NEVPT2 / eV | 3.194 |
| E(S2) SC-NEVPT2 / eV | 3.714 |
| E(T1) SC-NEVPT2 / eV | 2.595 |
| E(T2) SC-NEVPT2 / eV | 3.258 |
| f(S1) SC-NEVPT2 | 0.025010671 |
| f(S2) SC-NEVPT2 | 0.375857343 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CUCPUN |
| SMILES | COc1ccc(cc1)C(Cl)=C1c2ccccc2C(=C1c1ccc(OC)cc1)SC(F)(F)F |
| InChI | InChI=1S/C25H18ClF3O2S/c1-30-17-11-7-15(8-12-17)21-22(23(26)16-9-13-18(31-2)14-10-16)19-5-3-4-6-20(19)24(21)32-25(27,28)29/h3-14H,1-2H3 |
| Molecular Formula | C25 H18 Cl1 F3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CUCPUN&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* |