Published April 29, 2026
| Version v1.0
Dataset
Open
WUCPIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUCPIT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(75.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1521-4079(200111)36:11<1303::AID-CRAT1303>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.856 |
| E(S2) SA-CASSCF / eV | 5.568 |
| E(T1) SA-CASSCF / eV | 3.316 |
| E(T2) SA-CASSCF / eV | 3.848 |
| f(S1) SA-CASSCF | 0.786484498 |
| f(S2) SA-CASSCF | 0.254802122 |
| E(S1) SC-NEVPT2 / eV | 3.439 |
| E(S2) SC-NEVPT2 / eV | 4.235 |
| E(T1) SC-NEVPT2 / eV | 2.824 |
| E(T2) SC-NEVPT2 / eV | 3.449 |
| f(S1) SC-NEVPT2 | 0.557021167 |
| f(S2) SC-NEVPT2 | 0.193786306 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUCPIT |
| SMILES | COc1cc(C=CC2=Cc3ccccc3N2S(=O)(=O)c2ccccc2)c(cc1OC)N(=O)=O |
| InChI | InChI=1S/C24H20N2O6S/c1-31-23-15-18(22(26(27)28)16-24(23)32-2)12-13-19-14-17-8-6-7-11-21(17)25(19)33(29,30)20-9-4-3-5-10-20/h3-16H,1-2H3 |
| Molecular Formula | C24 H20 N2 O6 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUCPIT&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* |