Published April 29, 2026
| Version v1.0
Dataset
Open
PESNUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of PESNUZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adom.201701256 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.218 |
| E(S2) SA-CASSCF / eV | 5.917 |
| E(T1) SA-CASSCF / eV | 4.153 |
| E(T2) SA-CASSCF / eV | 4.489 |
| f(S1) SA-CASSCF | 0.006885152 |
| f(S2) SA-CASSCF | 0.010000661 |
| E(S1) SC-NEVPT2 / eV | 4.035 |
| E(S2) SC-NEVPT2 / eV | 5.825 |
| E(T1) SC-NEVPT2 / eV | 4.001 |
| E(T2) SC-NEVPT2 / eV | 4.396 |
| f(S1) SC-NEVPT2 | 0.00658637 |
| f(S2) SC-NEVPT2 | 0.009845543 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PESNUZ |
| SMILES | CC1(C)c2ccccc2N(c2cccc(c2)S(=O)(=O)c2cccc(c2)N2c3ccccc3C(C)(C)c3ccccc23)c2ccccc12 |
| InChI | InChI=1S/C42H36N2O2S/c1-41(2)33-19-5-9-23-37(33)43(38-24-10-6-20-34(38)41)29-15-13-17-31(27-29)47(45,46)32-18-14-16-30(28-32)44-39-25-11-7-21-35(39)42(3,4)36-22-8-12-26-40(36)44/h5-28H,1-4H3 |
| Molecular Formula | C42 H36 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PESNUZ&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* |